MMsINC Database Search


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MMsINC code: MMs00873104

Type: Neutral
Formula: C₂₀H₂₁N₅O₄

SMILES:

o1cccc1CNc1nc2N(C)C(=O)N(C)C(=O)c2n1Cc1cc(OC)ccc1

InChI:

InChI=1/C20H21N5O4/c1-23-17-16(18(26)24(2)20(23)27)25(12-13-6-4-7-14(10-13)28-3)19(22-17)21-11-15-8-5-9-29-15/h4-10H,11-12H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1465 kcal/mol

Physical Properties
Molecular Weight: 395.419 g/mol	logS: -4.42428	SlogP: 3.3197	Reactive groups: 0

Topological Properties
Globularity: 0.109522	Sterimol/B1: 2.31606	Sterimol/B2: 2.52263	Sterimol/B3: 5.62697
Sterimol/B4: 11.8121	Sterimol/L: 15.9389

Surface and Volume Properties
Accessible surface: 657.115	Positive charged surface: 462.142	Negative charged surface: 194.973	Volume: 368.375
Hydrophobic surface: 531.314	Hydrophilic surface: 125.801

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.