MMsINC Database Search


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MMsINC code: MMs02583932

Type: Ionized
Formula: C₂₁H₃₁N₂O₂+

SMILES:

O(CC(C)C)c1cc2c(NC(C)=C(C[NH+]3CCCCCC3)C2=O)cc1

InChI:

InChI=1/C21H30N2O2/c1-15(2)14-25-17-8-9-20-18(12-17)21(24)19(16(3)22-20)13-23-10-6-4-5-7-11-23/h8-9,12,15H,4-7,10-11,13-14H2,1-3H3,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8763 kcal/mol

Physical Properties
Molecular Weight: 343.491 g/mol	logS: -3.83396	SlogP: 3.0625	Reactive groups: 1

Topological Properties
Globularity: 0.0649762	Sterimol/B1: 2.36881	Sterimol/B2: 3.59171	Sterimol/B3: 4.43789
Sterimol/B4: 9.63217	Sterimol/L: 16.7143

Surface and Volume Properties
Accessible surface: 645.621	Positive charged surface: 496.285	Negative charged surface: 149.335	Volume: 366.25
Hydrophobic surface: 561.88	Hydrophilic surface: 83.741

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02583931
OTAVA-ZINC04423754