MMsINC Database Search


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MMsINC code: MMs00938739

Type: Neutral
Formula: C₂₃H₂₃N₅O

SMILES:

O1CCN(CC1)c1ccc(cc1)-c1nc2n(C=CN=C2)c1Nc1ccccc1C

InChI:

InChI=1/C23H23N5O/c1-17-4-2-3-5-20(17)25-23-22(26-21-16-24-10-11-28(21)23)18-6-8-19(9-7-18)27-12-14-29-15-13-27/h2-11,16,25H,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=191.353 kcal/mol

Physical Properties
Molecular Weight: 385.471 g/mol	logS: -4.71009	SlogP: 4.29942	Reactive groups: 0

Topological Properties
Globularity: 0.0740374	Sterimol/B1: 2.21293	Sterimol/B2: 3.2404	Sterimol/B3: 6.32149
Sterimol/B4: 9.39242	Sterimol/L: 16.7889

Surface and Volume Properties
Accessible surface: 648.277	Positive charged surface: 463.109	Negative charged surface: 185.168	Volume: 375.625
Hydrophobic surface: 558.135	Hydrophilic surface: 90.142

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: no related molecules available.