MMsINC Database Search


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MMsINC code: MMs02707924

Type: Neutral
Formula: C₂₁H₂₀N₂O

SMILES:

O=C/1Nc2c(cccc2)\C\1=C\c1c2c(n(c1)CC(C)C)cccc2

InChI:

InChI=1/C21H20N2O/c1-14(2)12-23-13-15(16-7-4-6-10-20(16)23)11-18-17-8-3-5-9-19(17)22-21(18)24/h3-11,13-14H,12H2,1-2H3,(H,22,24)/b18-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1627 kcal/mol

Physical Properties
Molecular Weight: 316.404 g/mol	logS: -4.90734	SlogP: 5.0564	Reactive groups: 0

Topological Properties
Globularity: 0.0761252	Sterimol/B1: 2.39456	Sterimol/B2: 2.67262	Sterimol/B3: 5.11931
Sterimol/B4: 8.71091	Sterimol/L: 16.0536

Surface and Volume Properties
Accessible surface: 575.252	Positive charged surface: 345.281	Negative charged surface: 224	Volume: 322.125
Hydrophobic surface: 473.994	Hydrophilic surface: 101.258

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

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Ions/Tautomers related molecules: no related molecules available.