MMsINC Database Search


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MMsINC code: MMs02630809

Type: Neutral
Formula: C₁₆H₂₀N₂O

SMILES:

O=C(Nc1cc2c(cc1)cccc2)C(N)C(CC)C

InChI:

InChI=1/C16H20N2O/c1-3-11(2)15(17)16(19)18-14-9-8-12-6-4-5-7-13(12)10-14/h4-11,15H,3,17H2,1-2H3,(H,18,19)/t11-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7929 kcal/mol

Physical Properties
Molecular Weight: 256.349 g/mol	logS: -4.40218	SlogP: 3.1517	Reactive groups: 0

Topological Properties
Globularity: 0.0628121	Sterimol/B1: 2.37378	Sterimol/B2: 3.66745	Sterimol/B3: 4.35588
Sterimol/B4: 5.07588	Sterimol/L: 16.7322

Surface and Volume Properties
Accessible surface: 498.774	Positive charged surface: 304.451	Negative charged surface: 184.833	Volume: 268.625
Hydrophobic surface: 377.988	Hydrophilic surface: 120.786

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02630810
PUBCHEM-ZINC00057374