MMsINC Database Search


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MMsINC code: MMs00402710

Type: Neutral
Formula: C₁₉H₂₇N₃O₄

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)NC1CCN(CC1)CC(=O)NCC=C

InChI:

InChI=1/C19H27N3O4/c1-4-7-20-18(23)13-22-8-5-15(6-9-22)21-19(24)14-10-16(25-2)12-17(11-14)26-3/h4,10-12,15H,1,5-9,13H2,2-3H3,(H,20,23)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5827 kcal/mol

Physical Properties
Molecular Weight: 361.442 g/mol	logS: -2.75084	SlogP: 1.2002	Reactive groups: 0

Topological Properties
Globularity: 0.0466571	Sterimol/B1: 2.32535	Sterimol/B2: 3.71852	Sterimol/B3: 4.28103
Sterimol/B4: 6.35801	Sterimol/L: 21.9445

Surface and Volume Properties
Accessible surface: 681.883	Positive charged surface: 516.282	Negative charged surface: 165.601	Volume: 360.25
Hydrophobic surface: 521.364	Hydrophilic surface: 160.519

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs00402711
ASINEX-ZINC04908808