MMsINC Database Search


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MMsINC code: MMs00701461

Type: Neutral
Formula: C₂₅H₂₅N₃O

SMILES:

Oc1c2ncccc2ccc1C(Nc1nccc(c1)C)c1ccc(cc1)C(C)C

InChI:

InChI=1/C25H25N3O/c1-16(2)18-6-8-20(9-7-18)23(28-22-15-17(3)12-14-26-22)21-11-10-19-5-4-13-27-24(19)25(21)29/h4-16,23,29H,1-3H3,(H,26,28)/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.998 kcal/mol

Physical Properties
Molecular Weight: 383.495 g/mol	logS: -5.97513	SlogP: 6.06422	Reactive groups: 0

Topological Properties
Globularity: 0.143499	Sterimol/B1: 2.62777	Sterimol/B2: 4.02869	Sterimol/B3: 5.88189
Sterimol/B4: 9.95809	Sterimol/L: 15.8363

Surface and Volume Properties
Accessible surface: 672.989	Positive charged surface: 443.458	Negative charged surface: 224.528	Volume: 390.5
Hydrophobic surface: 556.239	Hydrophilic surface: 116.75

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.