MMsINC Database Search


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MMsINC code: MMs00528641

Type: Ionized
Formula: C₁₈H₂₄N₃+

SMILES:

[NH+]1(CCN(CC1)c1c2CCCCc2nc2c1cccc2)C

InChI:

InChI=1/C18H23N3/c1-20-10-12-21(13-11-20)18-14-6-2-4-8-16(14)19-17-9-5-3-7-15(17)18/h2,4,6,8H,3,5,7,9-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.442 kcal/mol

Physical Properties
Molecular Weight: 282.411 g/mol	logS: -3.01198	SlogP: 1.44824	Reactive groups: 0

Topological Properties
Globularity: 0.111293	Sterimol/B1: 3.57197	Sterimol/B2: 3.62357	Sterimol/B3: 5.91694
Sterimol/B4: 6.51818	Sterimol/L: 13.3556

Surface and Volume Properties
Accessible surface: 517.854	Positive charged surface: 415.641	Negative charged surface: 98.2329	Volume: 302.5
Hydrophobic surface: 446.868	Hydrophilic surface: 70.986

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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Parent related molecule:

MMs00528639
CHEMBLOCK-ZINC01699154