MMsINC Database Search


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MMsINC code: MMs00619929

Type: Neutral
Formula: C₂₁H₁₈N₂O

SMILES:

O=C1N(C(=Nc2c1cccc2)CCC)c1c2c(ccc1)cccc2

InChI:

InChI=1/C21H18N2O/c1-2-8-20-22-18-13-6-5-12-17(18)21(24)23(20)19-14-7-10-15-9-3-4-11-16(15)19/h3-7,9-14H,2,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3522 kcal/mol

Physical Properties
Molecular Weight: 314.388 g/mol	logS: -6.51155	SlogP: 5.3303	Reactive groups: 0

Topological Properties
Globularity: 0.220222	Sterimol/B1: 2.38141	Sterimol/B2: 4.60427	Sterimol/B3: 5.30807
Sterimol/B4: 9.22678	Sterimol/L: 14.5169

Surface and Volume Properties
Accessible surface: 560.308	Positive charged surface: 328.705	Negative charged surface: 225.356	Volume: 314.875
Hydrophobic surface: 507.409	Hydrophilic surface: 52.899

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.