MMsINC Database Search


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MMsINC code: MMs02402108

Type: Neutral
Formula: C₁₀H₁₅NO

SMILES:

OC(CNCc1ccccc1)C

InChI:

InChI=1/C10H15NO/c1-9(12)7-11-8-10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1529 kcal/mol

Physical Properties
Molecular Weight: 165.236 g/mol	logS: -1.25005	SlogP: 1.4234	Reactive groups: 0

Topological Properties
Globularity: 0.0693534	Sterimol/B1: 2.79629	Sterimol/B2: 3.43192	Sterimol/B3: 3.47454
Sterimol/B4: 3.94552	Sterimol/L: 13.3877

Surface and Volume Properties
Accessible surface: 401.166	Positive charged surface: 269.168	Negative charged surface: 131.998	Volume: 182.625
Hydrophobic surface: 316.742	Hydrophilic surface: 84.424

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

MMs02402109
NCID-ZINC04769347