MMsINC Database Search


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MMsINC code: MMs00905755

Type: Neutral
Formula: C₂₄H₂₂ClN₃O

SMILES:

Clc1ccccc1CNC(=O)c1cc2nc(n(c2cc1)-c1cc(cc(c1)C)C)C

InChI:

InChI=1/C24H22ClN3O/c1-15-10-16(2)12-20(11-15)28-17(3)27-22-13-18(8-9-23(22)28)24(29)26-14-19-6-4-5-7-21(19)25/h4-13H,14H2,1-3H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7651 kcal/mol

Physical Properties
Molecular Weight: 403.913 g/mol	logS: -7.1109	SlogP: 5.80056	Reactive groups: 0

Topological Properties
Globularity: 0.0738001	Sterimol/B1: 2.25197	Sterimol/B2: 2.61672	Sterimol/B3: 6.57018
Sterimol/B4: 8.59527	Sterimol/L: 18.0711

Surface and Volume Properties
Accessible surface: 700.729	Positive charged surface: 385.912	Negative charged surface: 314.817	Volume: 391.75
Hydrophobic surface: 631.5	Hydrophilic surface: 69.229

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.