MMsINC Database Search


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MMsINC code: MMs01851993

Type: Neutral
Formula: C₂₅H₂₇N₃O₂

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(c2)-c1ccc(cc1)CCCC)-c1ccc(cc1)C)C

InChI:

InChI=1/C25H27N3O2/c1-5-6-7-18-10-14-20(15-11-18)28-16-21-22(24(29)27(4)25(30)26(21)3)23(28)19-12-8-17(2)9-13-19/h8-16H,5-7H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1818 kcal/mol

Physical Properties
Molecular Weight: 401.51 g/mol	logS: -6.77569	SlogP: 5.43709	Reactive groups: 0

Topological Properties
Globularity: 0.0450157	Sterimol/B1: 2.52534	Sterimol/B2: 4.63188	Sterimol/B3: 4.73761
Sterimol/B4: 9.34708	Sterimol/L: 19.2191

Surface and Volume Properties
Accessible surface: 699.688	Positive charged surface: 493.797	Negative charged surface: 205.891	Volume: 406
Hydrophobic surface: 601.589	Hydrophilic surface: 98.099

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.