MMsINC Database Search


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MMsINC code: MMs02279779

Type: Neutral
Formula: C₂₁H₂₂N₄O

SMILES:

O=C(N1N(CCC1Nc1c2c(nc(cc2)C)ccc1)c1ccccc1)C

InChI:

InChI=1/C21H22N4O/c1-15-11-12-18-19(22-15)9-6-10-20(18)23-21-13-14-24(25(21)16(2)26)17-7-4-3-5-8-17/h3-12,21,23H,13-14H2,1-2H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.079 kcal/mol

Physical Properties
Molecular Weight: 346.434 g/mol	logS: -3.98528	SlogP: 3.95502	Reactive groups: 0

Topological Properties
Globularity: 0.141963	Sterimol/B1: 2.23362	Sterimol/B2: 4.17254	Sterimol/B3: 4.70174
Sterimol/B4: 7.40572	Sterimol/L: 16.866

Surface and Volume Properties
Accessible surface: 604.686	Positive charged surface: 377.312	Negative charged surface: 222.069	Volume: 342.75
Hydrophobic surface: 549.64	Hydrophilic surface: 55.046

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.