MMsINC Database Search


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MMsINC code: MMs00797673

Type: Neutral
Formula: C₂₁H₂₀N₂O

SMILES:

O=C1Nc2c(c3c(cc2)cccc3)C(C1)c1ccc(N(C)C)cc1

InChI:

InChI=1/C21H20N2O/c1-23(2)16-10-7-15(8-11-16)18-13-20(24)22-19-12-9-14-5-3-4-6-17(14)21(18)19/h3-12,18H,13H2,1-2H3,(H,22,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6778 kcal/mol

Physical Properties
Molecular Weight: 316.404 g/mol	logS: -5.10051	SlogP: 4.3799	Reactive groups: 0

Topological Properties
Globularity: 0.187575	Sterimol/B1: 3.58151	Sterimol/B2: 3.96048	Sterimol/B3: 4.38278
Sterimol/B4: 7.50986	Sterimol/L: 13.8715

Surface and Volume Properties
Accessible surface: 553.038	Positive charged surface: 355.517	Negative charged surface: 188.348	Volume: 317.625
Hydrophobic surface: 491.444	Hydrophilic surface: 61.594

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.