MMsINC Database Search


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MMsINC code: MMs00994360

Type: Neutral
Formula: C₂₁H₂₀N₄O₃

SMILES:

O=C1CN(C(N)=C1c1nc2c(n1C)cccc2)c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C21H20N4O3/c1-3-28-21(27)13-8-10-14(11-9-13)25-12-17(26)18(19(25)22)20-23-15-6-4-5-7-16(15)24(20)2/h4-11H,3,12,22H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1788 kcal/mol

Physical Properties
Molecular Weight: 376.416 g/mol	logS: -4.74313	SlogP: 2.8258	Reactive groups: 1

Topological Properties
Globularity: 0.0446279	Sterimol/B1: 2.91153	Sterimol/B2: 3.85423	Sterimol/B3: 4.88996
Sterimol/B4: 5.47012	Sterimol/L: 21.3966

Surface and Volume Properties
Accessible surface: 663.668	Positive charged surface: 430.489	Negative charged surface: 233.179	Volume: 356.625
Hydrophobic surface: 491.612	Hydrophilic surface: 172.056

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