MMsINC Database Search


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MMsINC code: MMs02377133

Type: Neutral
Formula: C₁₆H₂₄N₃+

SMILES:

[NH+](CCCNc1c2ncccc2ccc1)(CC)CC

InChI:

InChI=1/C16H23N3/c1-3-19(4-2)13-7-12-17-15-10-5-8-14-9-6-11-18-16(14)15/h5-6,8-11,17H,3-4,7,12-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7552 kcal/mol

Physical Properties
Molecular Weight: 258.389 g/mol	logS: -2.49957	SlogP: 1.9615	Reactive groups: 0

Topological Properties
Globularity: 0.0538177	Sterimol/B1: 2.14159	Sterimol/B2: 4.27157	Sterimol/B3: 5.59839
Sterimol/B4: 5.71241	Sterimol/L: 16.8042

Surface and Volume Properties
Accessible surface: 549.025	Positive charged surface: 407.153	Negative charged surface: 136.617	Volume: 288.5
Hydrophobic surface: 456.352	Hydrophilic surface: 92.673

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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Ions/Tautomers related molecules

MMs02377134
NCID-ZINC01873620