MMsINC Database Search


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MMsINC code: MMs03429104

Type: Neutral
Formula: C₂₁H₃₀N₂O

SMILES:

O=C1NC(C)=C(CC)C(Cc2cc(cc(c2)C)C)=C1N(CC)CC

InChI:

InChI=1/C21H30N2O/c1-7-18-16(6)22-21(24)20(23(8-2)9-3)19(18)13-17-11-14(4)10-15(5)12-17/h10-12H,7-9,13H2,1-6H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.421 kcal/mol

Physical Properties
Molecular Weight: 326.484 g/mol	logS: -4.93333	SlogP: 4.25561	Reactive groups: 0

Topological Properties
Globularity: 0.254553	Sterimol/B1: 2.11247	Sterimol/B2: 5.20421	Sterimol/B3: 6.1663
Sterimol/B4: 7.54242	Sterimol/L: 13.3795

Surface and Volume Properties
Accessible surface: 567.357	Positive charged surface: 387.132	Negative charged surface: 180.225	Volume: 354.25
Hydrophobic surface: 451.487	Hydrophilic surface: 115.87

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.