MMsINC Database Search


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MMsINC code: MMs03215920

Type: Neutral
Formula: C₂₁H₂₃NO

SMILES:

O=C(NCCCC12CCC(c3c1cccc3)c1c2cccc1)C

InChI:

InChI=1/C21H23NO/c1-15(23)22-14-6-12-21-13-11-16(17-7-2-4-9-19(17)21)18-8-3-5-10-20(18)21/h2-5,7-10,16H,6,11-14H2,1H3,(H,22,23)/t16-,21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.772 kcal/mol

Physical Properties
Molecular Weight: 305.421 g/mol	logS: -5.35857	SlogP: 4.1281	Reactive groups: 0

Topological Properties
Globularity: 0.183391	Sterimol/B1: 2.67294	Sterimol/B2: 5.15002	Sterimol/B3: 5.61231
Sterimol/B4: 5.67476	Sterimol/L: 14.5198

Surface and Volume Properties
Accessible surface: 556.751	Positive charged surface: 354.411	Negative charged surface: 202.34	Volume: 315.25
Hydrophobic surface: 498.608	Hydrophilic surface: 58.143

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.