MMsINC Database Search


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MMsINC code: MMs03642157

Type: Ionized
Formula: C₁₈H₂₄N₃+

SMILES:

[NH+]1(CCNCC1)C(Cc1ncccc1)c1cc(ccc1)C

InChI:

InChI=1/C18H23N3/c1-15-5-4-6-16(13-15)18(21-11-9-19-10-12-21)14-17-7-2-3-8-20-17/h2-8,13,18-19H,9-12,14H2,1H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2594 kcal/mol

Physical Properties
Molecular Weight: 282.411 g/mol	logS: -2.34579	SlogP: 1.25739	Reactive groups: 0

Topological Properties
Globularity: 0.192967	Sterimol/B1: 2.4526	Sterimol/B2: 4.491	Sterimol/B3: 5.90581
Sterimol/B4: 6.33861	Sterimol/L: 14.729

Surface and Volume Properties
Accessible surface: 536.244	Positive charged surface: 395.034	Negative charged surface: 141.21	Volume: 305.5
Hydrophobic surface: 498.288	Hydrophilic surface: 37.956

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs03642156
PUBCHEM-ZINC06256654