MMsINC Database Search


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MMsINC code: MMs01079663

Type: Ionized
Formula: C₁₁H₁₅N₂O+

SMILES:

OC(C[NH2+]C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C11H14N2O/c1-12-7-11(14)9-6-13-10-5-3-2-4-8(9)10/h2-6,11-14H,7H2,1H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3369 kcal/mol

Physical Properties
Molecular Weight: 191.254 g/mol	logS: -1.18835	SlogP: 0.49	Reactive groups: 0

Topological Properties
Globularity: 0.0841602	Sterimol/B1: 2.13446	Sterimol/B2: 3.93901	Sterimol/B3: 4.39454
Sterimol/B4: 4.7731	Sterimol/L: 13.4537

Surface and Volume Properties
Accessible surface: 420.302	Positive charged surface: 302.846	Negative charged surface: 111.762	Volume: 199.125
Hydrophobic surface: 283.898	Hydrophilic surface: 136.404

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01079662
CHEMSTAR-ZINC02008722