MMsINC Database Search


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MMsINC code: MMs01199837

Type: Neutral
Formula: C₂₃H₃₁ClN₄O₂

SMILES:

Clc1ccc(-n2nc(CC(C)C)c(C(=O)N3CCN(CC3)C(=O)C)c2C(C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.05 kcal/mol

Physical Properties
Molecular Weight: 430.98 g/mol	logS: -4.79853	SlogP: 4.15187	Reactive groups: 0

Topological Properties
Globularity: 0.246385	Sterimol/B1: 2.97983	Sterimol/B2: 4.01335	Sterimol/B3: 5.63417
Sterimol/B4: 8.81804	Sterimol/L: 16.9533

Surface and Volume Properties
Accessible surface: 674.479	Positive charged surface: 398.513	Negative charged surface: 275.966	Volume: 420.125
Hydrophobic surface: 543.267	Hydrophilic surface: 131.212

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: no related molecules available.