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MMsINC code: MMs01081300

Type: Ionized
Formula: C₁₈H₂₁N₂O+

SMILES:

O(Cc1ccccc1)c1cc2c([nH]cc2CC[NH2+]C)cc1

InChI:

InChI=1/C18H20N2O/c1-19-10-9-15-12-20-18-8-7-16(11-17(15)18)21-13-14-5-3-2-4-6-14/h2-8,11-12,19-20H,9-10,13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2563 kcal/mol

Physical Properties
Molecular Weight: 281.379 g/mol	logS: -3.27064	SlogP: 2.74897	Reactive groups: 0

Topological Properties
Globularity: 0.0546901	Sterimol/B1: 2.3653	Sterimol/B2: 2.80574	Sterimol/B3: 4.20509
Sterimol/B4: 9.13413	Sterimol/L: 15.6162

Surface and Volume Properties
Accessible surface: 581.08	Positive charged surface: 406.29	Negative charged surface: 170.242	Volume: 296.375
Hydrophobic surface: 464.73	Hydrophilic surface: 116.35

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01081299
CHEMSTAR-ZINC02462077