MMsINC Database Search


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MMsINC code: MMs01938650

Type: Neutral
Formula: C₂₁H₂₀N₄O₂

SMILES:

O=C1N2C(=Nc3n(Cc4ccccc4)c(cc13)C(=O)NCCC)C=CC=C2

InChI:

InChI=1/C21H20N4O2/c1-2-11-22-20(26)17-13-16-19(25(17)14-15-8-4-3-5-9-15)23-18-10-6-7-12-24(18)21(16)27/h3-10,12-13H,2,11,14H2,1H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4903 kcal/mol

Physical Properties
Molecular Weight: 360.417 g/mol	logS: -4.25711	SlogP: 3.5119	Reactive groups: 0

Topological Properties
Globularity: 0.0560014	Sterimol/B1: 3.21618	Sterimol/B2: 3.84732	Sterimol/B3: 4.114
Sterimol/B4: 8.35293	Sterimol/L: 17.5369

Surface and Volume Properties
Accessible surface: 629.264	Positive charged surface: 368.939	Negative charged surface: 260.326	Volume: 349.25
Hydrophobic surface: 509.376	Hydrophilic surface: 119.888

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.