MMsINC Database Search


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MMsINC code: MMs02610303

Type: Neutral
Formula: C₂₄H₂₁ClN₄

SMILES:

Clc1ccc(cc1)CNc1nc(nc(c1)-c1cc(cnc1)-c1ccc(cc1)C)C

InChI:

InChI=1/C24H21ClN4/c1-16-3-7-19(8-4-16)20-11-21(15-26-14-20)23-12-24(29-17(2)28-23)27-13-18-5-9-22(25)10-6-18/h3-12,14-15H,13H2,1-2H3,(H,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3393 kcal/mol

Physical Properties
Molecular Weight: 400.913 g/mol	logS: -6.92728	SlogP: 6.35434	Reactive groups: 0

Topological Properties
Globularity: 0.0194486	Sterimol/B1: 3.61574	Sterimol/B2: 3.621	Sterimol/B3: 4.93798
Sterimol/B4: 6.05895	Sterimol/L: 23.1473

Surface and Volume Properties
Accessible surface: 713.345	Positive charged surface: 389.422	Negative charged surface: 307.992	Volume: 396
Hydrophobic surface: 632.735	Hydrophilic surface: 80.61

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.