MMsINC Database Search


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MMsINC code: MMs03821017

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5604 kcal/mol

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

Topological Properties
Globularity: 0.0836354	Sterimol/B1: 3.33351	Sterimol/B2: 3.63393	Sterimol/B3: 4.06561
Sterimol/B4: 6.62567	Sterimol/L: 16.7574

Surface and Volume Properties
Accessible surface: 589.028	Positive charged surface: 358.582	Negative charged surface: 230.446	Volume: 326.25
Hydrophobic surface: 501.993	Hydrophilic surface: 87.035

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.