MMsINC Database Search


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MMsINC code: MMs00526653

Type: Neutral
Formula: C₂₁H₁₉N₃O₄

SMILES:

O=C1N(C(=O)CC1n1c2cc(C)c(cc2nc1)C)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C21H19N3O4/c1-12-8-16-17(9-13(12)2)23(11-22-16)18-10-19(25)24(20(18)26)15-6-4-14(5-7-15)21(27)28-3/h4-9,11,18H,10H2,1-3H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9868 kcal/mol

Physical Properties
Molecular Weight: 377.4 g/mol	logS: -5.33667	SlogP: 3.03984	Reactive groups: 0

Topological Properties
Globularity: 0.0590412	Sterimol/B1: 2.80901	Sterimol/B2: 3.10139	Sterimol/B3: 5.18138
Sterimol/B4: 5.66613	Sterimol/L: 20.074

Surface and Volume Properties
Accessible surface: 637.492	Positive charged surface: 384.654	Negative charged surface: 252.837	Volume: 349.75
Hydrophobic surface: 498.972	Hydrophilic surface: 138.52

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.