MMsINC Database Search


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MMsINC code: MMs00334431

Type: Ionized
Formula: C₁₄H₁₇N₂O+

SMILES:

OC(C[NH2+]Cc1ccncc1)c1ccccc1

InChI:

InChI=1/C14H16N2O/c17-14(13-4-2-1-3-5-13)11-16-10-12-6-8-15-9-7-12/h1-9,14,16-17H,10-11H2/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3438 kcal/mol

Physical Properties
Molecular Weight: 229.303 g/mol	logS: -1.40821	SlogP: 1.2405	Reactive groups: 0

Topological Properties
Globularity: 0.0530362	Sterimol/B1: 2.88536	Sterimol/B2: 3.50525	Sterimol/B3: 3.70501
Sterimol/B4: 3.87571	Sterimol/L: 15.7711

Surface and Volume Properties
Accessible surface: 485.248	Positive charged surface: 345.442	Negative charged surface: 139.806	Volume: 241.125
Hydrophobic surface: 405.407	Hydrophilic surface: 79.841

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00334430
ASINEX-ZINC04413642