MMsINC Database Search


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MMsINC code: MMs02734841

Type: Neutral
Formula: C₂₁H₃₀N₄O₂

SMILES:

O=C(N(CC(=O)Nc1n(nc(c1)C(C)(C)C)-c1cc(ccc1)C)CC)CC

InChI:

InChI=1/C21H30N4O2/c1-7-20(27)24(8-2)14-19(26)22-18-13-17(21(4,5)6)23-25(18)16-11-9-10-15(3)12-16/h9-13H,7-8,14H2,1-6H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.052 kcal/mol

Physical Properties
Molecular Weight: 370.497 g/mol	logS: -4.04768	SlogP: 3.67522	Reactive groups: 0

Topological Properties
Globularity: 0.109882	Sterimol/B1: 2.01883	Sterimol/B2: 6.21314	Sterimol/B3: 6.70876
Sterimol/B4: 6.97991	Sterimol/L: 16.5882

Surface and Volume Properties
Accessible surface: 691.893	Positive charged surface: 450.633	Negative charged surface: 241.26	Volume: 384
Hydrophobic surface: 540.907	Hydrophilic surface: 150.986

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.