MMsINC Database Search


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MMsINC code: MMs01151031

Type: Neutral
Formula: C₂₅H₃₁N₃O₂

SMILES:

O=C(N(C(C)C)CC(=O)N(Cc1ccccc1)CCc1c2c([nH]c1)cccc2)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.833 kcal/mol

Physical Properties
Molecular Weight: 405.542 g/mol	logS: -4.47442	SlogP: 4.65257	Reactive groups: 0

Topological Properties
Globularity: 0.177249	Sterimol/B1: 2.23211	Sterimol/B2: 3.38599	Sterimol/B3: 7.29293
Sterimol/B4: 9.73878	Sterimol/L: 16.2088

Surface and Volume Properties
Accessible surface: 711.283	Positive charged surface: 439.324	Negative charged surface: 266.988	Volume: 423
Hydrophobic surface: 567.092	Hydrophilic surface: 144.191

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.