MMsINC Database Search


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MMsINC code: MMs03240853

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

OCCC1Cc2c(N(C1)C)cccc2

InChI:

InChI=1/C12H17NO/c1-13-9-10(6-7-14)8-11-4-2-3-5-12(11)13/h2-5,10,14H,6-9H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9134 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -1.57172	SlogP: 1.67747	Reactive groups: 0

Topological Properties
Globularity: 0.0582086	Sterimol/B1: 2.45009	Sterimol/B2: 2.79869	Sterimol/B3: 3.00958
Sterimol/B4: 7.19515	Sterimol/L: 12.966

Surface and Volume Properties
Accessible surface: 405.775	Positive charged surface: 304.86	Negative charged surface: 100.914	Volume: 202.75
Hydrophobic surface: 342.938	Hydrophilic surface: 62.837

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.