MMsINC Database Search


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MMsINC code: MMs00083347

Type: Ionized
Formula: C₁₅H₁₈NO+

SMILES:

o1cccc1C([NH2+]Cc1ccccc1)CC=C

InChI:

InChI=1/C15H17NO/c1-2-7-14(15-10-6-11-17-15)16-12-13-8-4-3-5-9-13/h2-6,8-11,14,16H,1,7,12H2/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5295 kcal/mol

Physical Properties
Molecular Weight: 228.315 g/mol	logS: -3.31206	SlogP: 3.0223	Reactive groups: 0

Topological Properties
Globularity: 0.110576	Sterimol/B1: 2.097	Sterimol/B2: 3.16301	Sterimol/B3: 3.91893
Sterimol/B4: 6.91143	Sterimol/L: 14.303

Surface and Volume Properties
Accessible surface: 495.288	Positive charged surface: 294.273	Negative charged surface: 201.014	Volume: 252.75
Hydrophobic surface: 429.684	Hydrophilic surface: 65.604

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs00083346
ASINEX-ZINC00163940