MMsINC Database Search


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MMsINC code: MMs01018680

Type: Ionized
Formula: C₁₈H₂₂N₃O₂+

SMILES:

O(C(=O)c1cnc(nc1C1CC[NH2+]CC1)-c1ccccc1)CC

InChI:

InChI=1/C18H21N3O2/c1-2-23-18(22)15-12-20-17(14-6-4-3-5-7-14)21-16(15)13-8-10-19-11-9-13/h3-7,12-13,19H,2,8-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5375 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -4.03978	SlogP: 1.7611	Reactive groups: 0

Topological Properties
Globularity: 0.0715931	Sterimol/B1: 2.28117	Sterimol/B2: 3.07453	Sterimol/B3: 4.06751
Sterimol/B4: 10.2535	Sterimol/L: 15.986

Surface and Volume Properties
Accessible surface: 581.441	Positive charged surface: 437.655	Negative charged surface: 139.06	Volume: 315.75
Hydrophobic surface: 461.144	Hydrophilic surface: 120.297

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs01018679
CHEMDIV-ZINC06769808