MMsINC Database Search


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MMsINC code: MMs01184163

Type: Neutral
Formula: C₂₃H₂₃N₅O

SMILES:

O=C(N(Cc1nccn1C)c1cc(ccc1)-c1ccccc1)c1n(nc(c1)C)C

InChI:

InChI=1/C23H23N5O/c1-17-14-21(27(3)25-17)23(29)28(16-22-24-12-13-26(22)2)20-11-7-10-19(15-20)18-8-5-4-6-9-18/h4-15H,16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=248.079 kcal/mol

Physical Properties
Molecular Weight: 385.471 g/mol	logS: -4.56957	SlogP: 4.96082	Reactive groups: 0

Topological Properties
Globularity: 0.0952717	Sterimol/B1: 2.2814	Sterimol/B2: 2.55051	Sterimol/B3: 4.95391
Sterimol/B4: 11.6337	Sterimol/L: 15.6109

Surface and Volume Properties
Accessible surface: 634.863	Positive charged surface: 398.106	Negative charged surface: 227.633	Volume: 373.125
Hydrophobic surface: 561.441	Hydrophilic surface: 73.422

Pharmacophoric Properties
Hydrogen bond donors: 0	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.