MMsINC Database Search


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MMsINC code: MMs01660744

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O=C1N(N=C(CC1)C(=O)Nc1c(cccc1C)C(C)C)c1ccccc1

InChI:

InChI=1/C21H23N3O2/c1-14(2)17-11-7-8-15(3)20(17)22-21(26)18-12-13-19(25)24(23-18)16-9-5-4-6-10-16/h4-11,14H,12-13H2,1-3H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.198 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -5.27951	SlogP: 4.23992	Reactive groups: 0

Topological Properties
Globularity: 0.160946	Sterimol/B1: 2.39134	Sterimol/B2: 2.392	Sterimol/B3: 6.43888
Sterimol/B4: 7.72464	Sterimol/L: 15.908

Surface and Volume Properties
Accessible surface: 626.69	Positive charged surface: 380.123	Negative charged surface: 246.566	Volume: 348.125
Hydrophobic surface: 525.745	Hydrophilic surface: 100.945

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.