MMsINC Database Search


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MMsINC code: MMs00465822

Type: Neutral
Formula: C₂₁H₂₁NO

SMILES:

O=C(NC(CCC)c1ccccc1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C21H21NO/c1-2-9-20(17-11-4-3-5-12-17)22-21(23)19-15-8-13-16-10-6-7-14-18(16)19/h3-8,10-15,20H,2,9H2,1H3,(H,22,23)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4726 kcal/mol

Physical Properties
Molecular Weight: 303.405 g/mol	logS: -6.22099	SlogP: 5.2065	Reactive groups: 0

Topological Properties
Globularity: 0.124046	Sterimol/B1: 2.18902	Sterimol/B2: 2.47741	Sterimol/B3: 5.5516
Sterimol/B4: 8.52822	Sterimol/L: 15.7307

Surface and Volume Properties
Accessible surface: 572.815	Positive charged surface: 326.122	Negative charged surface: 236.335	Volume: 318.625
Hydrophobic surface: 538.053	Hydrophilic surface: 34.762

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.