MMsINC Database Search


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MMsINC code: MMs03253013

Type: Neutral
Formula: C₂₀H₃₆N₄O₂

SMILES:

O=C(NC1CCCCC1)N1CCC(CC1)CNC(=O)NC1CCCCC1

InChI:

InChI=1/C20H36N4O2/c25-19(22-17-7-3-1-4-8-17)21-15-16-11-13-24(14-12-16)20(26)23-18-9-5-2-6-10-18/h16-18H,1-15H2,(H,23,26)(H2,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-22.8996 kcal/mol

Physical Properties
Molecular Weight: 364.534 g/mol	logS: -3.08312	SlogP: 3.3726	Reactive groups: 1

Topological Properties
Globularity: 0.0239653	Sterimol/B1: 3.11355	Sterimol/B2: 3.57492	Sterimol/B3: 3.61583
Sterimol/B4: 6.13521	Sterimol/L: 22.1716

Surface and Volume Properties
Accessible surface: 692.173	Positive charged surface: 562.761	Negative charged surface: 129.411	Volume: 377.5
Hydrophobic surface: 601.463	Hydrophilic surface: 90.71

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.