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CHEMDIV-ZINC06782001

MMsINC code: MMs01022161

Type: Ionized
Formula: C₂₅H₃₀N₃O+

SMILES:

O=C(NCC[NH+](C)C)c1ccc(-n2c3CCCCc3cc2-c2ccccc2)cc1

InChI:

InChI=1/C25H29N3O/c1-27(2)17-16-26-25(29)20-12-14-22(15-13-20)28-23-11-7-6-10-21(23)18-24(28)19-8-4-3-5-9-19/h3-5,8-9,12-15,18H,6-7,10-11,16-17H2,1-2H3,(H,26,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3786 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 388.535 g/mol	logS: -5.04959	SlogP: 2.89734	Reactive groups: 0

Topological Properties
Globularity: 0.0484662	Sterimol/B1: 2.38721	Sterimol/B2: 5.0133	Sterimol/B3: 5.2159
Sterimol/B4: 8.63925	Sterimol/L: 18.8064

Surface and Volume Properties
Accessible surface: 718.309	Positive charged surface: 546.95	Negative charged surface: 171.36	Volume: 411.75
Hydrophobic surface: 609.253	Hydrophilic surface: 109.056

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

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:

MMs01022160
CHEMDIV-ZINC06782001