MMsINC Database Search


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MMsINC code: MMs03679959

Type: Neutral
Formula: C₂₅H₃₁N₃O₂

SMILES:

Oc1ccc(cc1)CCn1c(CCC)c(-c2ccc(N(C)C)cc2)c(C(=O)N)c1C

InChI:

InChI=1/C25H31N3O2/c1-5-6-22-24(19-9-11-20(12-10-19)27(3)4)23(25(26)30)17(2)28(22)16-15-18-7-13-21(29)14-8-18/h7-14,29H,5-6,15-16H2,1-4H3,(H2,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4417 kcal/mol

Physical Properties
Molecular Weight: 405.542 g/mol	logS: -5.13921	SlogP: 4.79556	Reactive groups: 0

Topological Properties
Globularity: 0.0704155	Sterimol/B1: 1.969	Sterimol/B2: 2.47674	Sterimol/B3: 5.40966
Sterimol/B4: 9.81451	Sterimol/L: 19.8111

Surface and Volume Properties
Accessible surface: 721.756	Positive charged surface: 503.874	Negative charged surface: 217.883	Volume: 420.875
Hydrophobic surface: 551.44	Hydrophilic surface: 170.316

Pharmacophoric Properties
Hydrogen bond donors: 2	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.