MMsINC Database Search


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MMsINC code: MMs02389537

Type: Neutral
Formula: C₂₅H₂₉N₃O

SMILES:

O=C(Nc1ccc(cc1)C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1)C

InChI:

InChI=1/C25H29N3O/c1-18(29)26-22-12-6-19(7-13-22)25(20-8-14-23(15-9-20)27(2)3)21-10-16-24(17-11-21)28(4)5/h6-17,25H,1-5H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.295 kcal/mol

Physical Properties
Molecular Weight: 387.527 g/mol	logS: -5.20799	SlogP: 4.9572	Reactive groups: 0

Topological Properties
Globularity: 0.182419	Sterimol/B1: 2.21912	Sterimol/B2: 3.02453	Sterimol/B3: 5.48887
Sterimol/B4: 13.4421	Sterimol/L: 16.0831

Surface and Volume Properties
Accessible surface: 704.245	Positive charged surface: 528.339	Negative charged surface: 175.907	Volume: 407.375
Hydrophobic surface: 650.86	Hydrophilic surface: 53.385

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.