MMsINC Database Search


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MMsINC code: MMs02947360

Type: Neutral
Formula: C₂₆H₂₄ClN₅O

SMILES:

Clc1ccc2c(nc(cc2C(=O)N2CCN(CC2)c2ncccn2)-c2ccc(cc2)C)c1C

InChI:

InChI=1/C26H24ClN5O/c1-17-4-6-19(7-5-17)23-16-21(20-8-9-22(27)18(2)24(20)30-23)25(33)31-12-14-32(15-13-31)26-28-10-3-11-29-26/h3-11,16H,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.359 kcal/mol

Physical Properties
Molecular Weight: 457.965 g/mol	logS: -7.15261	SlogP: 4.92444	Reactive groups: 0

Topological Properties
Globularity: 0.116585	Sterimol/B1: 2.38343	Sterimol/B2: 4.11932	Sterimol/B3: 4.75266
Sterimol/B4: 12.6995	Sterimol/L: 17.3695

Surface and Volume Properties
Accessible surface: 728.204	Positive charged surface: 455.437	Negative charged surface: 263.824	Volume: 433
Hydrophobic surface: 653.295	Hydrophilic surface: 74.909

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.