MMsINC Database Search


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MMsINC code: MMs02598985

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

OC(=O)c1cnc2c(cc(N(C)C)cc2)c1Nc1ccccc1

InChI:

InChI=1/C18H17N3O2/c1-21(2)13-8-9-16-14(10-13)17(15(11-19-16)18(22)23)20-12-6-4-3-5-7-12/h3-11H,1-2H3,(H,19,20)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.219 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -3.49055	SlogP: 3.7426	Reactive groups: 0

Topological Properties
Globularity: 0.120036	Sterimol/B1: 3.63315	Sterimol/B2: 4.11894	Sterimol/B3: 4.98953
Sterimol/B4: 6.35953	Sterimol/L: 13.1703

Surface and Volume Properties
Accessible surface: 529.688	Positive charged surface: 375.801	Negative charged surface: 150.863	Volume: 298.125
Hydrophobic surface: 415.231	Hydrophilic surface: 114.457

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

MMs02598986
OTAVA-ZINC05510977