MMsINC Database Search


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MMsINC code: MMs00414864

Type: Neutral
Formula: C₁₈H₂₁ClN₄O₂

SMILES:

Clc1cc(NC(=O)C2CCN(CC2)c2nc(ccn2)C)c(OC)cc1

InChI:

InChI=1/C18H21ClN4O2/c1-12-5-8-20-18(21-12)23-9-6-13(7-10-23)17(24)22-15-11-14(19)3-4-16(15)25-2/h3-5,8,11,13H,6-7,9-10H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3415 kcal/mol

Physical Properties
Molecular Weight: 360.845 g/mol	logS: -4.22024	SlogP: 3.30212	Reactive groups: 0

Topological Properties
Globularity: 0.0240936	Sterimol/B1: 2.53021	Sterimol/B2: 3.20513	Sterimol/B3: 3.79022
Sterimol/B4: 7.56738	Sterimol/L: 18.1508

Surface and Volume Properties
Accessible surface: 626.606	Positive charged surface: 437.763	Negative charged surface: 188.843	Volume: 335.125
Hydrophobic surface: 561.295	Hydrophilic surface: 65.311

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: no related molecules available.