MMsINC Database Search


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MMsINC code: MMs03440559

Type: Neutral
Formula: C₁₉H₂₃N₃O₂

SMILES:

Oc1cc2c(cc1C(=O)NN=C1CCN(CC1)C(C)C)cccc2

InChI:

InChI=1/C19H23N3O2/c1-13(2)22-9-7-16(8-10-22)20-21-19(24)17-11-14-5-3-4-6-15(14)12-18(17)23/h3-6,11-13,23H,7-10H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.048 kcal/mol

Physical Properties
Molecular Weight: 325.412 g/mol	logS: -4.04997	SlogP: 3.1354	Reactive groups: 0

Topological Properties
Globularity: 0.0234972	Sterimol/B1: 2.94576	Sterimol/B2: 3.01839	Sterimol/B3: 3.61722
Sterimol/B4: 7.4564	Sterimol/L: 17.8574

Surface and Volume Properties
Accessible surface: 602.107	Positive charged surface: 380.902	Negative charged surface: 209.413	Volume: 323.875
Hydrophobic surface: 461.049	Hydrophilic surface: 141.058

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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

MMs03440560
PUBCHEM-ZINC05909666