MMsINC Database Search


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MMsINC code: MMs01718673

Type: Neutral
Formula: C₂₁H₂₃ClN₄

SMILES:

Clc1ccc(cc1)-c1nn(cc1CN1CCN(CC1)C)-c1ccccc1

InChI:

InChI=1/C21H23ClN4/c1-24-11-13-25(14-12-24)15-18-16-26(20-5-3-2-4-6-20)23-21(18)17-7-9-19(22)10-8-17/h2-10,16H,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.114 kcal/mol

Physical Properties
Molecular Weight: 366.896 g/mol	logS: -4.58644	SlogP: 4.2065	Reactive groups: 0

Topological Properties
Globularity: 0.12545	Sterimol/B1: 2.40137	Sterimol/B2: 2.44763	Sterimol/B3: 5.30547
Sterimol/B4: 10.5209	Sterimol/L: 16.1903

Surface and Volume Properties
Accessible surface: 636.147	Positive charged surface: 398.415	Negative charged surface: 237.732	Volume: 361.625
Hydrophobic surface: 604.596	Hydrophilic surface: 31.551

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01718674
ENAMINE-ZINC07003617