MMsINC Database Search


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MMsINC code: MMs01360604

Type: Neutral
Formula: C₂₁H₂₂N₂O

SMILES:

O=C(Nc1c(cccc1C)CC)CNc1c2c(ccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.846 kcal/mol

Physical Properties
Molecular Weight: 318.42 g/mol	logS: -5.89181	SlogP: 4.76119	Reactive groups: 0

Topological Properties
Globularity: 0.124971	Sterimol/B1: 2.29424	Sterimol/B2: 2.49352	Sterimol/B3: 6.07862
Sterimol/B4: 6.36362	Sterimol/L: 16.8809

Surface and Volume Properties
Accessible surface: 590.979	Positive charged surface: 342.806	Negative charged surface: 237.496	Volume: 331.5
Hydrophobic surface: 534.778	Hydrophilic surface: 56.201

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