MMsINC Database Search


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MMsINC code: MMs02878659

Type: Ionized
Formula: C₁₅H₁₈N+

SMILES:

[NH2+](C(Cc1ccccc1)c1ccccc1)C

InChI:

InChI=1/C15H17N/c1-16-15(14-10-6-3-7-11-14)12-13-8-4-2-5-9-13/h2-11,15-16H,12H2,1H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2884 kcal/mol

Physical Properties
Molecular Weight: 212.316 g/mol	logS: -2.93036	SlogP: 2.25907	Reactive groups: 0

Topological Properties
Globularity: 0.172005	Sterimol/B1: 2.09289	Sterimol/B2: 2.57666	Sterimol/B3: 4.73526
Sterimol/B4: 5.78143	Sterimol/L: 14.4083

Surface and Volume Properties
Accessible surface: 463.818	Positive charged surface: 309.413	Negative charged surface: 154.405	Volume: 242.375
Hydrophobic surface: 425.393	Hydrophilic surface: 38.425

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:

MMs02878658
PUBCHEM-ZINC02165188