MMsINC Database Search


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MMsINC code: MMs00274073

Type: Neutral
Formula: C₁₇H₂₃N₂+

SMILES:

[NH2+](Cc1ccc(N(C)C)cc1)CCc1ccccc1

InChI:

InChI=1/C17H22N2/c1-19(2)17-10-8-16(9-11-17)14-18-13-12-15-6-4-3-5-7-15/h3-11,18H,12-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0293 kcal/mol

Physical Properties
Molecular Weight: 255.385 g/mol	logS: -2.85777	SlogP: 2.32507	Reactive groups: 0

Topological Properties
Globularity: 0.0290155	Sterimol/B1: 2.39725	Sterimol/B2: 2.4506	Sterimol/B3: 3.89886
Sterimol/B4: 4.89576	Sterimol/L: 18.7288

Surface and Volume Properties
Accessible surface: 562.342	Positive charged surface: 416.502	Negative charged surface: 145.84	Volume: 288.125
Hydrophobic surface: 530.622	Hydrophilic surface: 31.72

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

MMs00274074
ASINEX-ZINC02507256