MMsINC Database Search


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MMsINC code: MMs01765429

Type: Neutral
Formula: C₂₀H₁₈N₄O₃

SMILES:

O=C1N(C(c2c1n[nH]c2C)c1cccnc1)c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C20H18N4O3/c1-3-27-20(26)13-6-8-15(9-7-13)24-18(14-5-4-10-21-11-14)16-12(2)22-23-17(16)19(24)25/h4-11,18H,3H2,1-2H3,(H,22,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.317 kcal/mol

Physical Properties
Molecular Weight: 362.389 g/mol	logS: -3.49233	SlogP: 3.13512	Reactive groups: 0

Topological Properties
Globularity: 0.0604263	Sterimol/B1: 2.63912	Sterimol/B2: 4.49079	Sterimol/B3: 4.95689
Sterimol/B4: 6.49476	Sterimol/L: 17.4953

Surface and Volume Properties
Accessible surface: 605.23	Positive charged surface: 382.767	Negative charged surface: 222.463	Volume: 337.125
Hydrophobic surface: 417.73	Hydrophilic surface: 187.5

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