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MMsINC code: MMs02028688

Type: Neutral
Formula: C₂₀H₂₄N₃+

SMILES:

[NH+]1(CCCCC1)C(c1c2c([nH]c1C)cccc2)c1ccncc1

InChI:

InChI=1/C20H23N3/c1-15-19(17-7-3-4-8-18(17)22-15)20(16-9-11-21-12-10-16)23-13-5-2-6-14-23/h3-4,7-12,20,22H,2,5-6,13-14H2,1H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7651 kcal/mol

Physical Properties
Molecular Weight: 306.433 g/mol	logS: -3.09914	SlogP: 3.12502	Reactive groups: 0

Topological Properties
Globularity: 0.427198	Sterimol/B1: 2.19464	Sterimol/B2: 5.4475	Sterimol/B3: 6.09008
Sterimol/B4: 8.05314	Sterimol/L: 12.7163

Surface and Volume Properties
Accessible surface: 549.909	Positive charged surface: 402.77	Negative charged surface: 145.824	Volume: 327.25
Hydrophobic surface: 496.592	Hydrophilic surface: 53.317

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

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

MMs02028689
IFLAB-ZINC04247769