MMsINC Database Search


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MMsINC code: MMs01052322

Type: Ionized
Formula: C₁₉H₃₀N₃O+

SMILES:

O=C(NCc1ccccc1)N1CCC(CC1)C[NH+]1CCCCC1

InChI:

InChI=1/C19H29N3O/c23-19(20-15-17-7-3-1-4-8-17)22-13-9-18(10-14-22)16-21-11-5-2-6-12-21/h1,3-4,7-8,18H,2,5-6,9-16H2,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.88463 kcal/mol

Physical Properties
Molecular Weight: 316.469 g/mol	logS: -2.5226	SlogP: 1.9434	Reactive groups: 0

Topological Properties
Globularity: 0.0707403	Sterimol/B1: 2.42785	Sterimol/B2: 3.66639	Sterimol/B3: 3.93884
Sterimol/B4: 8.05537	Sterimol/L: 17.212

Surface and Volume Properties
Accessible surface: 622.724	Positive charged surface: 482.606	Negative charged surface: 140.117	Volume: 341
Hydrophobic surface: 560.725	Hydrophilic surface: 61.999

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:

MMs01052321
CHEMDIV-ZINC06877182