MMsINC Database Search


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MMsINC code: MMs02238577

Type: Neutral
Formula: C₁₅H₂₀N₂O

SMILES:

O=C(N)C1N(C)C(C=C(C1)C)Cc1ccccc1

InChI:

InChI=1/C15H20N2O/c1-11-8-13(10-12-6-4-3-5-7-12)17(2)14(9-11)15(16)18/h3-8,13-14H,9-10H2,1-2H3,(H2,16,18)/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3228 kcal/mol

Physical Properties
Molecular Weight: 244.338 g/mol	logS: -2.46334	SlogP: 1.73337	Reactive groups: 0

Topological Properties
Globularity: 0.0897358	Sterimol/B1: 1.97859	Sterimol/B2: 3.0236	Sterimol/B3: 3.61045
Sterimol/B4: 7.58707	Sterimol/L: 14.2858

Surface and Volume Properties
Accessible surface: 484.228	Positive charged surface: 322.394	Negative charged surface: 161.833	Volume: 254.625
Hydrophobic surface: 378.845	Hydrophilic surface: 105.383

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02238578
NCID-ZINC01581127