MMsINC Database Search


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MMsINC code: MMs01164530

Type: Neutral
Formula: C₂₅H₃₁N₃O

SMILES:

O=C(Nc1cc(C)c(cc1)C)N(Cc1n(ccc1)Cc1cc(ccc1)C)C(C)C

InChI:

InChI=1/C25H31N3O/c1-18(2)28(25(29)26-23-12-11-20(4)21(5)15-23)17-24-10-7-13-27(24)16-22-9-6-8-19(3)14-22/h6-15,18H,16-17H2,1-5H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.642 kcal/mol

Physical Properties
Molecular Weight: 389.543 g/mol	logS: -5.42433	SlogP: 6.43696	Reactive groups: 0

Topological Properties
Globularity: 0.0479539	Sterimol/B1: 3.69991	Sterimol/B2: 4.04144	Sterimol/B3: 5.11343
Sterimol/B4: 6.02489	Sterimol/L: 19.7289

Surface and Volume Properties
Accessible surface: 689.937	Positive charged surface: 416.742	Negative charged surface: 273.194	Volume: 415.375
Hydrophobic surface: 613.401	Hydrophilic surface: 76.536

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.