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CHEMDIV-ZINC03648936

MMsINC code: MMs00913894

Type: Ionized
Formula: C₂₇H₃₆N₃O+

SMILES:

OC(CN1CC[NH+](CC1)Cc1ccccc1)Cn1c2CCCCc2c2cc(ccc12)C

InChI:

InChI=1/C27H35N3O/c1-21-11-12-27-25(17-21)24-9-5-6-10-26(24)30(27)20-23(31)19-29-15-13-28(14-16-29)18-22-7-3-2-4-8-22/h2-4,7-8,11-12,17,23,31H,5-6,9-10,13-16,18-20H2,1H3/p+1/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9943 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 418.605 g/mol	logS: -4.61711	SlogP: 3.12286	Reactive groups: 0

Topological Properties
Globularity: 0.0456794	Sterimol/B1: 2.23383	Sterimol/B2: 3.47158	Sterimol/B3: 4.1182
Sterimol/B4: 10.4827	Sterimol/L: 20.4864

Surface and Volume Properties
Accessible surface: 752.207	Positive charged surface: 559.515	Negative charged surface: 187.304	Volume: 446.25
Hydrophobic surface: 700.082	Hydrophilic surface: 52.125

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00913893
CHEMDIV-ZINC03648936