MMsINC Database Search


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MMsINC code: MMs02530445

Type: Neutral
Formula: C₂₅H₂₃ClN₆O

SMILES:

Clc1ccc(N(C(=O)c2c3c(cccc3)c(nc2)N2CCN(CC2)c2ncccn2)C)cc1

InChI:

InChI=1/C25H23ClN6O/c1-30(19-9-7-18(26)8-10-19)24(33)22-17-29-23(21-6-3-2-5-20(21)22)31-13-15-32(16-14-31)25-27-11-4-12-28-25/h2-12,17H,13-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=249.777 kcal/mol

Physical Properties
Molecular Weight: 458.953 g/mol	logS: -6.21677	SlogP: 4.2814	Reactive groups: 0

Topological Properties
Globularity: 0.0329138	Sterimol/B1: 2.45437	Sterimol/B2: 2.98841	Sterimol/B3: 4.19062
Sterimol/B4: 8.37044	Sterimol/L: 23.3334

Surface and Volume Properties
Accessible surface: 717.664	Positive charged surface: 476.799	Negative charged surface: 231.928	Volume: 423.625
Hydrophobic surface: 656.474	Hydrophilic surface: 61.19

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: 0

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Ions/Tautomers related molecules: no related molecules available.