MMsINC Database Search


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MMsINC code: MMs03920594

Type: Ionized
Formula: C₂₃H₃₀N₃+

SMILES:

[NH+](CCNc1cc(nc2c1cccc2)-c1ccc(cc1)CC)(CC)CC

InChI:

InChI=1/C23H29N3/c1-4-18-11-13-19(14-12-18)22-17-23(24-15-16-26(5-2)6-3)20-9-7-8-10-21(20)25-22/h7-14,17H,4-6,15-16H2,1-3H3,(H,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2441 kcal/mol

Physical Properties
Molecular Weight: 348.514 g/mol	logS: -5.68212	SlogP: 3.80077	Reactive groups: 0

Topological Properties
Globularity: 0.0666852	Sterimol/B1: 2.21652	Sterimol/B2: 3.15751	Sterimol/B3: 4.75805
Sterimol/B4: 12.0754	Sterimol/L: 16.6104

Surface and Volume Properties
Accessible surface: 696.671	Positive charged surface: 472.391	Negative charged surface: 215.083	Volume: 386.625
Hydrophobic surface: 587.896	Hydrophilic surface: 108.775

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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Parent related molecule:

MMs03920593
SIAL-ZINC04542545