MMsINC Database Search


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MMsINC code: MMs00271959

Type: Neutral
Formula: C₂₃H₂₅N₂+

SMILES:

[NH2+](Cc1cc2c3c(n(c2cc1)CC)cccc3)CCc1ccccc1

InChI:

InChI=1/C23H24N2/c1-2-25-22-11-7-6-10-20(22)21-16-19(12-13-23(21)25)17-24-15-14-18-8-4-3-5-9-18/h3-13,16,24H,2,14-15,17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9221 kcal/mol

Physical Properties
Molecular Weight: 329.467 g/mol	logS: -5.28816	SlogP: 4.65327	Reactive groups: 0

Topological Properties
Globularity: 0.0242136	Sterimol/B1: 2.30062	Sterimol/B2: 3.10257	Sterimol/B3: 3.43328
Sterimol/B4: 8.26215	Sterimol/L: 19.2015

Surface and Volume Properties
Accessible surface: 641.326	Positive charged surface: 407.467	Negative charged surface: 222.472	Volume: 357.25
Hydrophobic surface: 589.574	Hydrophilic surface: 51.752

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00271960
ASINEX-ZINC02464259