MMsINC Database Search


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MMsINC code: MMs01721541

Type: Ionized
Formula: C₂₇H₃₁N₂O₂+

SMILES:

O1CC[NH+](CC1)Cc1ccccc1CNC(=O)CC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C27H30N2O2/c30-27(19-26(22-9-3-1-4-10-22)23-11-5-2-6-12-23)28-20-24-13-7-8-14-25(24)21-29-15-17-31-18-16-29/h1-14,26H,15-21H2,(H,28,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8428 kcal/mol

Physical Properties
Molecular Weight: 415.557 g/mol	logS: -5.0233	SlogP: 3.4729	Reactive groups: 0

Topological Properties
Globularity: 0.268175	Sterimol/B1: 2.52758	Sterimol/B2: 4.92675	Sterimol/B3: 6.47917
Sterimol/B4: 8.99508	Sterimol/L: 16.3682

Surface and Volume Properties
Accessible surface: 708.708	Positive charged surface: 476.847	Negative charged surface: 231.861	Volume: 437
Hydrophobic surface: 655.026	Hydrophilic surface: 53.682

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01721540
ENAMINE-ZINC07060300