MMsINC Database Search


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MMsINC code: MMs00231049

Type: Neutral
Formula: C₂₀H₂₇NO

SMILES:

OC1CCCc2c1n(c1c2cc(cc1)C1CCCCC1)CC

InChI:

InChI=1/C20H27NO/c1-2-21-18-12-11-15(14-7-4-3-5-8-14)13-17(18)16-9-6-10-19(22)20(16)21/h11-14,19,22H,2-10H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.298 kcal/mol

Physical Properties
Molecular Weight: 297.442 g/mol	logS: -5.35533	SlogP: 5.44047	Reactive groups: 0

Topological Properties
Globularity: 0.0636545	Sterimol/B1: 2.42804	Sterimol/B2: 3.01982	Sterimol/B3: 4.22861
Sterimol/B4: 8.32022	Sterimol/L: 15.8358

Surface and Volume Properties
Accessible surface: 557.302	Positive charged surface: 428.848	Negative charged surface: 122.772	Volume: 317.5
Hydrophobic surface: 500.413	Hydrophilic surface: 56.889

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.