MMsINC Database Search


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MMsINC code: MMs01688497

Type: Neutral
Formula: C₂₁H₂₇NO

SMILES:

O=C(NC(C)c1ccc(cc1)CC(C)C)c1cc(cc(c1)C)C

InChI:

InChI=1/C21H27NO/c1-14(2)10-18-6-8-19(9-7-18)17(5)22-21(23)20-12-15(3)11-16(4)13-20/h6-9,11-14,17H,10H2,1-5H3,(H,22,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5611 kcal/mol

Physical Properties
Molecular Weight: 309.453 g/mol	logS: -6.59354	SlogP: 5.08841	Reactive groups: 0

Topological Properties
Globularity: 0.0573254	Sterimol/B1: 2.2803	Sterimol/B2: 2.66254	Sterimol/B3: 4.84001
Sterimol/B4: 8.72899	Sterimol/L: 18.0309

Surface and Volume Properties
Accessible surface: 626.856	Positive charged surface: 394.371	Negative charged surface: 232.485	Volume: 341.25
Hydrophobic surface: 535.422	Hydrophilic surface: 91.434

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.