MMsINC Database Search


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MMsINC code: MMs01003184

Type: Neutral
Formula: C₂₁H₂₀N₄O₂

SMILES:

O(C)c1cc(ccc1O)-c1nc2n(C=CC=N2)c1Nc1cc(C)c(cc1)C

InChI:

InChI=1/C21H20N4O2/c1-13-5-7-16(11-14(13)2)23-20-19(24-21-22-9-4-10-25(20)21)15-6-8-17(26)18(12-15)27-3/h4-12,23,26H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.613 kcal/mol

Physical Properties
Molecular Weight: 360.417 g/mol	logS: -6.02613	SlogP: 4.81134	Reactive groups: 0

Topological Properties
Globularity: 0.0833395	Sterimol/B1: 2.55851	Sterimol/B2: 4.53092	Sterimol/B3: 5.0948
Sterimol/B4: 9.12257	Sterimol/L: 16.365

Surface and Volume Properties
Accessible surface: 631.375	Positive charged surface: 416.525	Negative charged surface: 214.85	Volume: 347.875
Hydrophobic surface: 486.034	Hydrophilic surface: 145.341

Pharmacophoric Properties
Hydrogen bond donors: 2	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.