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MMsINC code: MMs00469151

Type: Neutral
Formula: C₁₈H₂₄N+

SMILES:

[NH2+](C(C)c1ccccc1)Cc1ccc(cc1)C(C)C

InChI:

InChI=1/C18H23N/c1-14(2)17-11-9-16(10-12-17)13-19-15(3)18-7-5-4-6-8-18/h4-12,14-15,19H,13H2,1-3H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7829 kcal/mol

Physical Properties
Molecular Weight: 254.397 g/mol	logS: -4.70046	SlogP: 3.9965	Reactive groups: 0

Topological Properties
Globularity: 0.0942188	Sterimol/B1: 3.77731	Sterimol/B2: 3.85054	Sterimol/B3: 4.43421
Sterimol/B4: 4.85904	Sterimol/L: 16.049

Surface and Volume Properties
Accessible surface: 558.864	Positive charged surface: 369.021	Negative charged surface: 189.844	Volume: 296
Hydrophobic surface: 484.052	Hydrophilic surface: 74.812

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

MMs00469152
AURORAFEINCHEMIE-ZINC04267249