MMsINC Database Search


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MMsINC code: MMs00734500

Type: Neutral
Formula: C₂₅H₂₅N₃O

SMILES:

Oc1c2ncccc2ccc1C(Nc1nccc(c1)C)c1c(cc(cc1C)C)C

InChI:

InChI=1/C25H25N3O/c1-15-9-11-26-21(14-15)28-24(22-17(3)12-16(2)13-18(22)4)20-8-7-19-6-5-10-27-23(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)=162.187 kcal/mol

Physical Properties
Molecular Weight: 383.495 g/mol	logS: -5.89253	SlogP: 5.86608	Reactive groups: 0

Topological Properties
Globularity: 0.25265	Sterimol/B1: 2.62355	Sterimol/B2: 4.06734	Sterimol/B3: 6.8092
Sterimol/B4: 8.06902	Sterimol/L: 16.0942

Surface and Volume Properties
Accessible surface: 635.783	Positive charged surface: 402.938	Negative charged surface: 226.833	Volume: 387.75
Hydrophobic surface: 569.955	Hydrophilic surface: 65.828

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.