MMsINC Database Search


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MMsINC code: MMs00438781

Type: Neutral
Formula: C₂₁H₂₄N₂O

SMILES:

Oc1ccccc1C1NC2(N=C(C1)c1ccccc1)CCCCC2

InChI:

InChI=1/C21H24N2O/c24-20-12-6-5-11-17(20)19-15-18(16-9-3-1-4-10-16)22-21(23-19)13-7-2-8-14-21/h1,3-6,9-12,19,23-24H,2,7-8,13-15H2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9123 kcal/mol

Physical Properties
Molecular Weight: 320.436 g/mol	logS: -4.51531	SlogP: 4.6718	Reactive groups: 0

Topological Properties
Globularity: 0.14542	Sterimol/B1: 2.67852	Sterimol/B2: 3.46207	Sterimol/B3: 4.27611
Sterimol/B4: 10.0646	Sterimol/L: 14.628

Surface and Volume Properties
Accessible surface: 573.065	Positive charged surface: 359.904	Negative charged surface: 213.161	Volume: 330.5
Hydrophobic surface: 524.825	Hydrophilic surface: 48.24

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.