MMsINC Database Search


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MMsINC code: MMs00312011

Type: Ionized
Formula: C₂₀H₂₁N₂O₃+

SMILES:

O1c2c(OC1)cc1NC(=O)C(=Cc1c2)C[NH2+]CCc1ccccc1C

InChI:

InChI=1/C20H20N2O3/c1-13-4-2-3-5-14(13)6-7-21-11-16-8-15-9-18-19(25-12-24-18)10-17(15)22-20(16)23/h2-5,8-10,21H,6-7,11-12H2,1H3,(H,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9852 kcal/mol

Physical Properties
Molecular Weight: 337.399 g/mol	logS: -4.22572	SlogP: 1.86529	Reactive groups: 0

Topological Properties
Globularity: 0.0303145	Sterimol/B1: 2.3161	Sterimol/B2: 2.54413	Sterimol/B3: 4.52877
Sterimol/B4: 5.9092	Sterimol/L: 20.4973

Surface and Volume Properties
Accessible surface: 607.223	Positive charged surface: 399.473	Negative charged surface: 207.75	Volume: 329.75
Hydrophobic surface: 473.085	Hydrophilic surface: 134.138

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00312010
ASINEX-ZINC04160533