MMsINC Database Search


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MMsINC code: MMs02498036

Type: Neutral
Formula: C₁₈H₂₂N₃+

SMILES:

[NH2+](CCCNc1c2c(nc3c1cccc3)cccc2)CC

InChI:

InChI=1/C18H21N3/c1-2-19-12-7-13-20-18-14-8-3-5-10-16(14)21-17-11-6-4-9-15(17)18/h3-6,8-11,19H,2,7,12-13H2,1H3,(H,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9256 kcal/mol

Physical Properties
Molecular Weight: 280.395 g/mol	logS: -3.88809	SlogP: 2.7733	Reactive groups: 0

Topological Properties
Globularity: 0.0308836	Sterimol/B1: 2.89524	Sterimol/B2: 2.97315	Sterimol/B3: 6.12262
Sterimol/B4: 6.12284	Sterimol/L: 16.3508

Surface and Volume Properties
Accessible surface: 571.757	Positive charged surface: 391.015	Negative charged surface: 170.563	Volume: 301.875
Hydrophobic surface: 469.801	Hydrophilic surface: 101.956

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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Ions/Tautomers related molecules

MMs02498037
NCID-ZINC05807764