MMsINC Database Search


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MMsINC code: MMs01144803

Type: Neutral
Formula: C₂₅H₃₁N₃O

SMILES:

O=C(Nc1ccccc1CC)N(Cc1n(ccc1)Cc1ccc(cc1)C)C(C)C

InChI:

InChI=1/C25H31N3O/c1-5-22-9-6-7-11-24(22)26-25(29)28(19(2)3)18-23-10-8-16-27(23)17-21-14-12-20(4)13-15-21/h6-16,19H,5,17-18H2,1-4H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9263 kcal/mol

Physical Properties
Molecular Weight: 389.543 g/mol	logS: -5.15218	SlogP: 6.38249	Reactive groups: 0

Topological Properties
Globularity: 0.218156	Sterimol/B1: 2.59883	Sterimol/B2: 4.27727	Sterimol/B3: 5.82552
Sterimol/B4: 9.99299	Sterimol/L: 15.2506

Surface and Volume Properties
Accessible surface: 658.85	Positive charged surface: 410.008	Negative charged surface: 248.841	Volume: 415
Hydrophobic surface: 563.34	Hydrophilic surface: 95.51

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: 1

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Ions/Tautomers related molecules: no related molecules available.