MMsINC Database Search


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MMsINC code: MMs00270576

Type: Neutral
Formula: C₁₈H₂₁N₂+

SMILES:

[NH2+](Cc1cc(ccc1)C)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H20N2/c1-14-5-4-6-15(11-14)12-19-10-9-16-13-20-18-8-3-2-7-17(16)18/h2-8,11,13,19-20H,9-10,12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6767 kcal/mol

Physical Properties
Molecular Weight: 265.38 g/mol	logS: -3.69418	SlogP: 3.04879	Reactive groups: 0

Topological Properties
Globularity: 0.0263123	Sterimol/B1: 2.81929	Sterimol/B2: 3.33066	Sterimol/B3: 3.46143
Sterimol/B4: 5.98746	Sterimol/L: 17.2995

Surface and Volume Properties
Accessible surface: 563.694	Positive charged surface: 366.674	Negative charged surface: 192.32	Volume: 292.5
Hydrophobic surface: 485.357	Hydrophilic surface: 78.337

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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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Ions/Tautomers related molecules

MMs00270577
ASINEX-ZINC02380283