MMsINC Database Search


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MMsINC code: MMs02166796

Type: Neutral
Formula: C₂₃H₂₅ClN₄O

SMILES:

Clc1ccc(-n2ncc(C(=O)NC3CCN(CC3)Cc3ccccc3)c2C)cc1

InChI:

InChI=1/C23H25ClN4O/c1-17-22(15-25-28(17)21-9-7-19(24)8-10-21)23(29)26-20-11-13-27(14-12-20)16-18-5-3-2-4-6-18/h2-10,15,20H,11-14,16H2,1H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.986 kcal/mol

Physical Properties
Molecular Weight: 408.933 g/mol	logS: -4.95077	SlogP: 4.49492	Reactive groups: 0

Topological Properties
Globularity: 0.0569947	Sterimol/B1: 2.12946	Sterimol/B2: 4.61532	Sterimol/B3: 5.08642
Sterimol/B4: 5.59348	Sterimol/L: 21.8722

Surface and Volume Properties
Accessible surface: 702.441	Positive charged surface: 419.108	Negative charged surface: 283.333	Volume: 394.375
Hydrophobic surface: 644.148	Hydrophilic surface: 58.293

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02166797
MAYBRIDGE-ZINC04324678