MMsINC Database Search


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MMsINC code: MMs03698064

Type: Neutral
Formula: C₂₁H₂₃ClN₄O

SMILES:

Clc1ccc(NC(=O)N(Cc2ccccc2C)CCCn2ccnc2)cc1

InChI:

InChI=1/C21H23ClN4O/c1-17-5-2-3-6-18(17)15-26(13-4-12-25-14-11-23-16-25)21(27)24-20-9-7-19(22)8-10-20/h2-3,5-11,14,16H,4,12-13,15H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1772 kcal/mol

Physical Properties
Molecular Weight: 382.895 g/mol	logS: -4.79265	SlogP: 5.50212	Reactive groups: 0

Topological Properties
Globularity: 0.126111	Sterimol/B1: 2.16798	Sterimol/B2: 2.71516	Sterimol/B3: 6.5317
Sterimol/B4: 12.2069	Sterimol/L: 15.3174

Surface and Volume Properties
Accessible surface: 670.56	Positive charged surface: 401.621	Negative charged surface: 268.938	Volume: 371.625
Hydrophobic surface: 611.743	Hydrophilic surface: 58.817

Pharmacophoric Properties
Hydrogen bond donors: 1	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.