MMsINC Database Search


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MMsINC code: MMs02757310

Type: Neutral
Formula: C₂₁H₂₁NO

SMILES:

O=C1CCC(c2n(c3c(c12)cccc3)Cc1ccccc1)(C)C

InChI:

InChI=1/C21H21NO/c1-21(2)13-12-18(23)19-16-10-6-7-11-17(16)22(20(19)21)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.982 kcal/mol

Physical Properties
Molecular Weight: 303.405 g/mol	logS: -4.46562	SlogP: 5.2101	Reactive groups: 0

Topological Properties
Globularity: 0.216434	Sterimol/B1: 2.27922	Sterimol/B2: 2.70736	Sterimol/B3: 5.17402
Sterimol/B4: 9.06584	Sterimol/L: 12.4798

Surface and Volume Properties
Accessible surface: 512.018	Positive charged surface: 288.859	Negative charged surface: 218.027	Volume: 308.5
Hydrophobic surface: 440	Hydrophilic surface: 72.018

Pharmacophoric Properties
Hydrogen bond donors: 0	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.