MMsINC Database Search


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MMsINC code: MMs03429088

Type: Neutral
Formula: C₂₁H₃₀N₂O

SMILES:

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

InChI:

InChI=1/C21H30N2O/c1-8-18-16(6)22-21(24)20(23(7)13(2)3)19(18)12-17-10-14(4)9-15(5)11-17/h9-11,13H,8,12H2,1-7H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.256 kcal/mol

Physical Properties
Molecular Weight: 326.484 g/mol	logS: -4.93333	SlogP: 4.25401	Reactive groups: 0

Topological Properties
Globularity: 0.292168	Sterimol/B1: 2.19123	Sterimol/B2: 3.65089	Sterimol/B3: 5.81688
Sterimol/B4: 8.67217	Sterimol/L: 12.1226

Surface and Volume Properties
Accessible surface: 576.174	Positive charged surface: 380.4	Negative charged surface: 195.774	Volume: 352.5
Hydrophobic surface: 463.966	Hydrophilic surface: 112.208

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.