MMsINC Database Search


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MMsINC code: MMs02683856

Type: Neutral
Formula: C₂₁H₂₂N₂O

SMILES:

O=C(NCC(C)C)c1c2c(nc(-c3ccccc3)c1C)cccc2

InChI:

InChI=1/C21H22N2O/c1-14(2)13-22-21(24)19-15(3)20(16-9-5-4-6-10-16)23-18-12-8-7-11-17(18)19/h4-12,14H,13H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2366 kcal/mol

Physical Properties
Molecular Weight: 318.42 g/mol	logS: -5.40595	SlogP: 4.59602	Reactive groups: 0

Topological Properties
Globularity: 0.0583258	Sterimol/B1: 3.10468	Sterimol/B2: 3.81995	Sterimol/B3: 4.3042
Sterimol/B4: 8.77989	Sterimol/L: 16.1466

Surface and Volume Properties
Accessible surface: 590.861	Positive charged surface: 346.812	Negative charged surface: 237.579	Volume: 329.5
Hydrophobic surface: 501.373	Hydrophilic surface: 89.488

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.