MMsINC Database Search


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MMsINC code: MMs01051787

Type: Neutral
Formula: C₂₃H₂₅ClN₄O

SMILES:

Clc1cc(N2CCN(CC2)C(=O)c2[nH]nc(c2)-c2ccc(cc2C)C)c(cc1)C

InChI:

InChI=1/C23H25ClN4O/c1-15-4-7-19(17(3)12-15)20-14-21(26-25-20)23(29)28-10-8-27(9-11-28)22-13-18(24)6-5-16(22)2/h4-7,12-14H,8-11H2,1-3H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.548 kcal/mol

Physical Properties
Molecular Weight: 408.933 g/mol	logS: -6.12235	SlogP: 4.61776	Reactive groups: 0

Topological Properties
Globularity: 0.0816431	Sterimol/B1: 3.32108	Sterimol/B2: 4.97577	Sterimol/B3: 5.09762
Sterimol/B4: 5.78035	Sterimol/L: 19.9985

Surface and Volume Properties
Accessible surface: 690.923	Positive charged surface: 404.045	Negative charged surface: 286.877	Volume: 394.5
Hydrophobic surface: 609.561	Hydrophilic surface: 81.362

Pharmacophoric Properties
Hydrogen bond donors: 2	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.