MMsINC Database Search


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MMsINC code: MMs02611565

Type: Neutral
Formula: C₂₁H₂₂N₄O₂

SMILES:

O=C1N2C(=NC3=C1CN(CC3)C(=O)Nc1cc(cc(c1)C)C)C=CC=C2C

InChI:

InChI=1/C21H22N4O2/c1-13-9-14(2)11-16(10-13)22-21(27)24-8-7-18-17(12-24)20(26)25-15(3)5-4-6-19(25)23-18/h4-6,9-11H,7-8,12H2,1-3H3,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.918 kcal/mol

Physical Properties
Molecular Weight: 362.433 g/mol	logS: -4.81265	SlogP: 3.50944	Reactive groups: 0

Topological Properties
Globularity: 0.0406421	Sterimol/B1: 2.60619	Sterimol/B2: 2.76547	Sterimol/B3: 4.59633
Sterimol/B4: 7.83577	Sterimol/L: 18.2478

Surface and Volume Properties
Accessible surface: 637.297	Positive charged surface: 408.422	Negative charged surface: 228.875	Volume: 349.375
Hydrophobic surface: 557.302	Hydrophilic surface: 79.995

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.