MMsINC Database Search


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MMsINC code: MMs02264129

Type: Neutral
Formula: C₂₀H₂₁NO

SMILES:

O=C1CCC2N(CCC12c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C20H21NO/c22-19-12-11-18-20(19,17-9-5-2-6-10-17)13-14-21(18)15-16-7-3-1-4-8-16/h1-10,18H,11-15H2/t18-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.422 kcal/mol

Physical Properties
Molecular Weight: 291.394 g/mol	logS: -3.74931	SlogP: 3.8282	Reactive groups: 0

Topological Properties
Globularity: 0.121787	Sterimol/B1: 3.70112	Sterimol/B2: 3.99793	Sterimol/B3: 4.20891
Sterimol/B4: 6.26794	Sterimol/L: 15.5169

Surface and Volume Properties
Accessible surface: 529.256	Positive charged surface: 319.417	Negative charged surface: 209.839	Volume: 301.5
Hydrophobic surface: 496.29	Hydrophilic surface: 32.966

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02264130
NCID-ZINC01614216