MMsINC Database Search


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MMsINC code: MMs02191198

Type: Neutral
Formula: C₂₁H₂₀N₂O

SMILES:

O=C(Nc1ccc(cc1)C)c1ccc(cc1)-c1ncc(cc1)CC

InChI:

InChI=1/C21H20N2O/c1-3-16-6-13-20(22-14-16)17-7-9-18(10-8-17)21(24)23-19-11-4-15(2)5-12-19/h4-14H,3H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6407 kcal/mol

Physical Properties
Molecular Weight: 316.404 g/mol	logS: -5.64152	SlogP: 4.87169	Reactive groups: 0

Topological Properties
Globularity: 0.0114039	Sterimol/B1: 2.16706	Sterimol/B2: 3.61385	Sterimol/B3: 3.80545
Sterimol/B4: 4.04489	Sterimol/L: 21.4688

Surface and Volume Properties
Accessible surface: 601.748	Positive charged surface: 361.398	Negative charged surface: 235.171	Volume: 325.25
Hydrophobic surface: 528.341	Hydrophilic surface: 73.407

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.