MMsINC Database Search


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MMsINC code: MMs01185155

Type: Neutral
Formula: C₂₀H₂₆ClN₃O

SMILES:

Clc1cc(ccc1)Cn1ccnc1CN(C(=O)CC)C1CCCCC1

InChI:

InChI=1/C20H26ClN3O/c1-2-20(25)24(18-9-4-3-5-10-18)15-19-22-11-12-23(19)14-16-7-6-8-17(21)13-16/h6-8,11-13,18H,2-5,9-10,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7842 kcal/mol

Physical Properties
Molecular Weight: 359.901 g/mol	logS: -3.93753	SlogP: 5.1889	Reactive groups: 0

Topological Properties
Globularity: 0.242752	Sterimol/B1: 2.53602	Sterimol/B2: 5.02449	Sterimol/B3: 5.36512
Sterimol/B4: 9.20219	Sterimol/L: 13.7055

Surface and Volume Properties
Accessible surface: 612.4	Positive charged surface: 392.291	Negative charged surface: 220.109	Volume: 357.125
Hydrophobic surface: 547.997	Hydrophilic surface: 64.403

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.