MMsINC Database Search


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MMsINC code: MMs01130795

Type: Neutral
Formula: C₂₀H₂₁ClN₄O

SMILES:

Clc1ccccc1-c1nc(NCCN2CCOCC2)c2c(n1)cccc2

InChI:

InChI=1/C20H21ClN4O/c21-17-7-3-1-5-15(17)20-23-18-8-4-2-6-16(18)19(24-20)22-9-10-25-11-13-26-14-12-25/h1-8H,9-14H2,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.296 kcal/mol

Physical Properties
Molecular Weight: 368.868 g/mol	logS: -5.85146	SlogP: 3.6943	Reactive groups: 0

Topological Properties
Globularity: 0.0281275	Sterimol/B1: 2.54389	Sterimol/B2: 3.11756	Sterimol/B3: 3.17753
Sterimol/B4: 11.5828	Sterimol/L: 15.69

Surface and Volume Properties
Accessible surface: 610.731	Positive charged surface: 400.17	Negative charged surface: 199.49	Volume: 349.375
Hydrophobic surface: 553.747	Hydrophilic surface: 56.984

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01130796
COMGENEX-ZINC04239235