MMsINC Database Search


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MMsINC code: MMs00609879

Type: Neutral
Formula: C₂₁H₂₀N₃+

SMILES:

[nH+]1c2c([nH]c1-c1ccc(NCc3ccccc3C)cc1)cccc2

InChI:

InChI=1/C21H19N3/c1-15-6-2-3-7-17(15)14-22-18-12-10-16(11-13-18)21-23-19-8-4-5-9-20(19)24-21/h2-13,22H,14H2,1H3,(H,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9212 kcal/mol

Physical Properties
Molecular Weight: 314.412 g/mol	logS: -6.50413	SlogP: 4.83592	Reactive groups: 0

Topological Properties
Globularity: 0.0397134	Sterimol/B1: 2.40641	Sterimol/B2: 2.55325	Sterimol/B3: 5.24707
Sterimol/B4: 5.33487	Sterimol/L: 20.0407

Surface and Volume Properties
Accessible surface: 608.166	Positive charged surface: 370.746	Negative charged surface: 237.42	Volume: 330.125
Hydrophobic surface: 530.003	Hydrophilic surface: 78.163

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

MMs00609880
CHEMBRIDGE-ZINC00360745