MMsINC Database Search


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MMsINC code: MMs02264844

Type: Neutral
Formula: C₁₇H₂₂N₃+

SMILES:

[NH+](CCn1c2c(c3c1ccnc3)cccc2)(CC)CC

InChI:

InChI=1/C17H21N3/c1-3-19(4-2)11-12-20-16-8-6-5-7-14(16)15-13-18-10-9-17(15)20/h5-10,13H,3-4,11-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3457 kcal/mol

Physical Properties
Molecular Weight: 268.384 g/mol	logS: -2.68525	SlogP: 2.3806	Reactive groups: 0

Topological Properties
Globularity: 0.071485	Sterimol/B1: 3.00825	Sterimol/B2: 3.63105	Sterimol/B3: 3.64617
Sterimol/B4: 8.2702	Sterimol/L: 13.6528

Surface and Volume Properties
Accessible surface: 521.281	Positive charged surface: 361.903	Negative charged surface: 148.949	Volume: 292.625
Hydrophobic surface: 440.342	Hydrophilic surface: 80.939

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02264845
NCID-ZINC01615081