MMsINC Database Search


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MMsINC code: MMs00723849

Type: Neutral
Formula: C₂₅H₂₅N₃O

SMILES:

Oc1c2nc(ccc2ccc1C(Nc1nccc(c1)C)c1cc(ccc1C)C)C

InChI:

InChI=1/C25H25N3O/c1-15-5-6-17(3)21(13-15)24(28-22-14-16(2)11-12-26-22)20-10-9-19-8-7-18(4)27-23(19)25(20)29/h5-14,24,29H,1-4H3,(H,26,28)/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.122 kcal/mol

Physical Properties
Molecular Weight: 383.495 g/mol	logS: -5.732	SlogP: 5.86608	Reactive groups: 0

Topological Properties
Globularity: 0.16171	Sterimol/B1: 2.5595	Sterimol/B2: 2.84194	Sterimol/B3: 6.84036
Sterimol/B4: 8.94237	Sterimol/L: 16.0604

Surface and Volume Properties
Accessible surface: 668.732	Positive charged surface: 430.131	Negative charged surface: 233.607	Volume: 390.5
Hydrophobic surface: 588.243	Hydrophilic surface: 80.489

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.