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MMsINC code: MMs03955356

Type: Neutral
Formula: C₂₀H₂₁ClN₄

SMILES:

Clc1ccc(cc1)-c1[nH]ncc1CN1CCN(CC1)c1ccccc1

InChI:

InChI=1/C20H21ClN4/c21-18-8-6-16(7-9-18)20-17(14-22-23-20)15-24-10-12-25(13-11-24)19-4-2-1-3-5-19/h1-9,14H,10-13,15H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.384 kcal/mol

Physical Properties
Molecular Weight: 352.869 g/mol	logS: -4.69243	SlogP: 4.3187	Reactive groups: 0

Topological Properties
Globularity: 0.09495	Sterimol/B1: 2.52538	Sterimol/B2: 5.04728	Sterimol/B3: 5.9168
Sterimol/B4: 6.51486	Sterimol/L: 15.701

Surface and Volume Properties
Accessible surface: 593.941	Positive charged surface: 349.433	Negative charged surface: 244.508	Volume: 339.5
Hydrophobic surface: 513.104	Hydrophilic surface: 80.837

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03955357
VITASM-ZINC04677075