MMsINC Database Search


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MMsINC code: MMs00099124

Type: Neutral
Formula: C₂₁H₂₃NO₂

SMILES:

O=C1N(c2cc(ccc2C)C)C(=O)CC1Cc1cc(cc(c1)C)C

InChI:

InChI=1/C21H23NO2/c1-13-5-6-16(4)19(10-13)22-20(23)12-18(21(22)24)11-17-8-14(2)7-15(3)9-17/h5-10,18H,11-12H2,1-4H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9346 kcal/mol

Physical Properties
Molecular Weight: 321.42 g/mol	logS: -5.06713	SlogP: 4.04245	Reactive groups: 0

Topological Properties
Globularity: 0.160092	Sterimol/B1: 2.34647	Sterimol/B2: 4.52758	Sterimol/B3: 6.16549
Sterimol/B4: 7.21461	Sterimol/L: 15.7815

Surface and Volume Properties
Accessible surface: 588.867	Positive charged surface: 352.169	Negative charged surface: 236.698	Volume: 332
Hydrophobic surface: 537.866	Hydrophilic surface: 51.001

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.