MMsINC Database Search


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MMsINC code: MMs00938750

Type: Neutral
Formula: C₂₃H₂₃N₅O

SMILES:

O1CCN(CC1)c1ccc(cc1)-c1nc2n(C=CN=C2)c1Nc1ccc(cc1)C

InChI:

InChI=1/C23H23N5O/c1-17-2-6-19(7-3-17)25-23-22(26-21-16-24-10-11-28(21)23)18-4-8-20(9-5-18)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)=186.821 kcal/mol

Physical Properties
Molecular Weight: 385.471 g/mol	logS: -5.02354	SlogP: 4.29942	Reactive groups: 0

Topological Properties
Globularity: 0.0578207	Sterimol/B1: 2.10919	Sterimol/B2: 2.57492	Sterimol/B3: 5.01009
Sterimol/B4: 11.0471	Sterimol/L: 16.5439

Surface and Volume Properties
Accessible surface: 664.463	Positive charged surface: 473.097	Negative charged surface: 191.366	Volume: 376.125
Hydrophobic surface: 566.881	Hydrophilic surface: 97.582

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.