MMsINC Database Search


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MMsINC code: MMs02248467

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

OC1CN(CCC1(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C18H21NO/c1-19-13-12-18(17(20)14-19,15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,17,20H,12-14H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.122 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -2.98289	SlogP: 2.6691	Reactive groups: 0

Topological Properties
Globularity: 0.299802	Sterimol/B1: 2.77877	Sterimol/B2: 3.558	Sterimol/B3: 4.28341
Sterimol/B4: 7.9474	Sterimol/L: 12.8278

Surface and Volume Properties
Accessible surface: 486.298	Positive charged surface: 337.995	Negative charged surface: 148.304	Volume: 279.25
Hydrophobic surface: 449.891	Hydrophilic surface: 36.407

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02248468
NCID-ZINC01594090