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MMsINC code: MMs02852677

Type: Ionized
Formula: C₁₂H₂₀NO+

SMILES:

OC(Cc1ccccc1)C[NH2+]C(C)C

InChI:

InChI=1/C12H19NO/c1-10(2)13-9-12(14)8-11-6-4-3-5-7-11/h3-7,10,12-14H,8-9H2,1-2H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3546 kcal/mol

Physical Properties
Molecular Weight: 194.298 g/mol	logS: -1.61434	SlogP: 0.56177	Reactive groups: 0

Topological Properties
Globularity: 0.0751671	Sterimol/B1: 2.38564	Sterimol/B2: 3.26138	Sterimol/B3: 3.67928
Sterimol/B4: 4.96139	Sterimol/L: 14.7223

Surface and Volume Properties
Accessible surface: 451.668	Positive charged surface: 316.277	Negative charged surface: 135.391	Volume: 222.375
Hydrophobic surface: 366.343	Hydrophilic surface: 85.325

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02852676
PUBCHEM-ZINC02016762