MMsINC Database Search


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MMsINC code: MMs03025409

Type: Ionized
Formula: C₁₈H₂₂N+

SMILES:

[NH2+](C(C)C)C1Cc2c(Cc3c1cccc3)cccc2

InChI:

InChI=1/C18H21N/c1-13(2)19-18-12-15-8-4-3-7-14(15)11-16-9-5-6-10-17(16)18/h3-10,13,18-19H,11-12H2,1-2H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3536 kcal/mol

Physical Properties
Molecular Weight: 252.381 g/mol	logS: -4.05566	SlogP: 2.94184	Reactive groups: 0

Topological Properties
Globularity: 0.118298	Sterimol/B1: 2.82629	Sterimol/B2: 3.11799	Sterimol/B3: 4.06498
Sterimol/B4: 8.53237	Sterimol/L: 13.4818

Surface and Volume Properties
Accessible surface: 499.265	Positive charged surface: 319.364	Negative charged surface: 179.901	Volume: 280.75
Hydrophobic surface: 443.824	Hydrophilic surface: 55.441

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:

MMs03025408
PUBCHEM-ZINC03624564