MMsINC Database Search


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MMsINC code: MMs02315193

Type: Neutral
Formula: C₁₀H₁₅NO

SMILES:

Oc1ccccc1CC(NC)C

InChI:

InChI=1/C10H15NO/c1-8(11-2)7-9-5-3-4-6-10(9)12/h3-6,8,11-12H,7H2,1-2H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2415 kcal/mol

Physical Properties
Molecular Weight: 165.236 g/mol	logS: -1.15211	SlogP: 1.54257	Reactive groups: 0

Topological Properties
Globularity: 0.199078	Sterimol/B1: 3.09816	Sterimol/B2: 3.34131	Sterimol/B3: 3.70241
Sterimol/B4: 5.28679	Sterimol/L: 10.9794

Surface and Volume Properties
Accessible surface: 382.755	Positive charged surface: 267.616	Negative charged surface: 115.139	Volume: 180.75
Hydrophobic surface: 310.791	Hydrophilic surface: 71.964

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02315194
NCID-ZINC01681229