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MMsINC code: MMs00962318

Type: Neutral
Formula: C₂₅H₂₃N₃O

SMILES:

O=C(Nc1cc2c3c(n(c2cc1)CC)cccc3)Cc1c2c(n(c1)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5408 kcal/mol

Physical Properties
Molecular Weight: 381.479 g/mol	logS: -5.95805	SlogP: 6.11287	Reactive groups: 0

Topological Properties
Globularity: 0.0803338	Sterimol/B1: 3.7453	Sterimol/B2: 3.95368	Sterimol/B3: 5.11712
Sterimol/B4: 7.42211	Sterimol/L: 17.4609

Surface and Volume Properties
Accessible surface: 679.141	Positive charged surface: 419.67	Negative charged surface: 244.586	Volume: 385.75
Hydrophobic surface: 607.338	Hydrophilic surface: 71.803

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.