MMsINC Database Search


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MMsINC code: MMs01199564

Type: Neutral
Formula: C₂₃H₃₁ClN₄O₂

SMILES:

ClCC(C(=O)N1CCN(CC1)c1nc(nc(C)c1Cc1cc(OC)ccc1)C)(C)C

InChI:

InChI=1/C23H31ClN4O2/c1-16-20(14-18-7-6-8-19(13-18)30-5)21(26-17(2)25-16)27-9-11-28(12-10-27)22(29)23(3,4)15-24/h6-8,13H,9-12,14-15H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.128 kcal/mol

Physical Properties
Molecular Weight: 430.98 g/mol	logS: -3.95156	SlogP: 3.60641	Reactive groups: 1

Topological Properties
Globularity: 0.130433	Sterimol/B1: 2.82774	Sterimol/B2: 4.30319	Sterimol/B3: 5.7216
Sterimol/B4: 9.48309	Sterimol/L: 17.4256

Surface and Volume Properties
Accessible surface: 690.043	Positive charged surface: 464.224	Negative charged surface: 225.819	Volume: 420.625
Hydrophobic surface: 540.693	Hydrophilic surface: 149.35

Pharmacophoric Properties
Hydrogen bond donors: 0	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.