MMsINC Database Search


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MMsINC code: MMs01141040

Type: Neutral
Formula: C₂₅H₃₁N₃O₂

SMILES:

O=C(N(Cc1ccc(cc1)C)CCc1c2c([nH]c1)cccc2)CN(C(C)C)C(=O)C

InChI:

InChI=1/C25H31N3O2/c1-18(2)28(20(4)29)17-25(30)27(16-21-11-9-19(3)10-12-21)14-13-22-15-26-24-8-6-5-7-23(22)24/h5-12,15,18,26H,13-14,16-17H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6524 kcal/mol

Physical Properties
Molecular Weight: 405.542 g/mol	logS: -4.74657	SlogP: 4.57089	Reactive groups: 0

Topological Properties
Globularity: 0.105103	Sterimol/B1: 2.20898	Sterimol/B2: 3.55926	Sterimol/B3: 4.67769
Sterimol/B4: 11.7973	Sterimol/L: 17.3021

Surface and Volume Properties
Accessible surface: 704.871	Positive charged surface: 428.587	Negative charged surface: 272.131	Volume: 419.875
Hydrophobic surface: 570.411	Hydrophilic surface: 134.46

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.