MMsINC Database Search


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MMsINC code: MMs02887314

Type: Neutral
Formula: C₂₅H₂₃N₃O

SMILES:

O(C(C)C)c1ccc(cc1)Cn1c2c(c3nc4c(nc13)cccc4)cccc2C

InChI:

InChI=1/C25H23N3O/c1-16(2)29-19-13-11-18(12-14-19)15-28-24-17(3)7-6-8-20(24)23-25(28)27-22-10-5-4-9-21(22)26-23/h4-14,16H,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.165 kcal/mol

Physical Properties
Molecular Weight: 381.479 g/mol	logS: -7.02626	SlogP: 6.14802	Reactive groups: 0

Topological Properties
Globularity: 0.113524	Sterimol/B1: 2.51685	Sterimol/B2: 3.25456	Sterimol/B3: 5.17902
Sterimol/B4: 11.5143	Sterimol/L: 14.7512

Surface and Volume Properties
Accessible surface: 649.806	Positive charged surface: 384.02	Negative charged surface: 260.343	Volume: 379.875
Hydrophobic surface: 559.453	Hydrophilic surface: 90.353

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.