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MMsINC code: MMs00331971

Type: Neutral
Formula: C₂₁H₂₁N₃O

SMILES:

O=C1Nc2n(c3c(n2)cccc3)C(C)=C1Cc1ccc(cc1)C(C)C

InChI:

InChI=1/C21H21N3O/c1-13(2)16-10-8-15(9-11-16)12-17-14(3)24-19-7-5-4-6-18(19)22-21(24)23-20(17)25/h4-11,13H,12H2,1-3H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7983 kcal/mol

Physical Properties
Molecular Weight: 331.419 g/mol	logS: -6.57331	SlogP: 4.58547	Reactive groups: 0

Topological Properties
Globularity: 0.118226	Sterimol/B1: 2.20763	Sterimol/B2: 4.32928	Sterimol/B3: 5.58616
Sterimol/B4: 5.85761	Sterimol/L: 16.6197

Surface and Volume Properties
Accessible surface: 580.561	Positive charged surface: 349.793	Negative charged surface: 230.768	Volume: 331
Hydrophobic surface: 435.688	Hydrophilic surface: 144.873

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