MMsINC Database Search


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MMsINC code: MMs02303125

Type: Neutral
Formula: C₁₈H₂₄N+

SMILES:

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

InChI:

InChI=1/C18H23N/c1-15(2)14-19-18(17-11-7-4-8-12-17)13-16-9-5-3-6-10-16/h3-12,15,18-19H,13-14H2,1-2H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6769 kcal/mol

Physical Properties
Molecular Weight: 254.397 g/mol	logS: -3.66111	SlogP: 3.28527	Reactive groups: 0

Topological Properties
Globularity: 0.206477	Sterimol/B1: 2.28685	Sterimol/B2: 3.03591	Sterimol/B3: 5.36461
Sterimol/B4: 7.88162	Sterimol/L: 14.4588

Surface and Volume Properties
Accessible surface: 538.777	Positive charged surface: 343.877	Negative charged surface: 194.901	Volume: 294.25
Hydrophobic surface: 489.096	Hydrophilic surface: 49.681

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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Ions/Tautomers related molecules

MMs02303126
NCID-ZINC01667016