MMsINC Database Search


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MMsINC code: MMs02701515

Type: Neutral
Formula: C₁₈H₂₁ClN₄

SMILES:

Clc1cc2c3ncnc(NCCC4CCCCC4)c3[nH]c2cc1

InChI:

InChI=1/C18H21ClN4/c19-13-6-7-15-14(10-13)16-17(23-15)18(22-11-21-16)20-9-8-12-4-2-1-3-5-12/h6-7,10-12,23H,1-5,8-9H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7252 kcal/mol

Physical Properties
Molecular Weight: 328.847 g/mol	logS: -6.23817	SlogP: 5.1468	Reactive groups: 0

Topological Properties
Globularity: 0.0234028	Sterimol/B1: 2.893	Sterimol/B2: 2.89458	Sterimol/B3: 3.30446
Sterimol/B4: 6.94124	Sterimol/L: 19.7342

Surface and Volume Properties
Accessible surface: 594.45	Positive charged surface: 385.807	Negative charged surface: 202.832	Volume: 316
Hydrophobic surface: 490.575	Hydrophilic surface: 103.875

Pharmacophoric Properties
Hydrogen bond donors: 2	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.