MMsINC Database Search


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MMsINC code: MMs03821019

Type: Neutral
Formula: C₂₀H₂₄N₂O

SMILES:

O=C(NC1CC1c1ccccc1)NC(Cc1ccccc1)(C)C

InChI:

InChI=1/C20H24N2O/c1-20(2,14-15-9-5-3-6-10-15)22-19(23)21-18-13-17(18)16-11-7-4-8-12-16/h3-12,17-18H,13-14H2,1-2H3,(H2,21,22,23)/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0017 kcal/mol

Physical Properties
Molecular Weight: 308.425 g/mol	logS: -4.14266	SlogP: 3.86297	Reactive groups: 1

Topological Properties
Globularity: 0.0555477	Sterimol/B1: 2.95394	Sterimol/B2: 3.21375	Sterimol/B3: 4.47708
Sterimol/B4: 5.45372	Sterimol/L: 18.7597

Surface and Volume Properties
Accessible surface: 593.888	Positive charged surface: 358.255	Negative charged surface: 235.633	Volume: 324.375
Hydrophobic surface: 494.099	Hydrophilic surface: 99.789

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: no related molecules available.