MMsINC Database Search


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MMsINC code: MMs00275168

Type: Ionized
Formula: C₁₇H₂₂NO+

SMILES:

O(C)c1ccc(cc1)CC[NH2+]Cc1cc(ccc1)C

InChI:

InChI=1/C17H21NO/c1-14-4-3-5-16(12-14)13-18-11-10-15-6-8-17(19-2)9-7-15/h3-9,12,18H,10-11,13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2391 kcal/mol

Physical Properties
Molecular Weight: 256.369 g/mol	logS: -3.45466	SlogP: 2.57609	Reactive groups: 0

Topological Properties
Globularity: 0.0271896	Sterimol/B1: 2.29252	Sterimol/B2: 2.95019	Sterimol/B3: 3.35918
Sterimol/B4: 6.13978	Sterimol/L: 18.5979

Surface and Volume Properties
Accessible surface: 561.784	Positive charged surface: 397.323	Negative charged surface: 164.461	Volume: 283.625
Hydrophobic surface: 521.305	Hydrophilic surface: 40.479

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs00275167
ASINEX-ZINC02573291