MMsINC Database Search


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MMsINC code: MMs01605744

Type: Neutral
Formula: C₂₁H₃₀N₄O

SMILES:

O=C(N1CCN(CC1)c1cccc(C)c1C)CC(n1ccnc1)CCC

InChI:

InChI=1/C21H30N4O/c1-4-6-19(25-10-9-22-16-25)15-21(26)24-13-11-23(12-14-24)20-8-5-7-17(2)18(20)3/h5,7-10,16,19H,4,6,11-15H2,1-3H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.348 kcal/mol

Physical Properties
Molecular Weight: 354.498 g/mol	logS: -3.38079	SlogP: 3.67554	Reactive groups: 0

Topological Properties
Globularity: 0.0623132	Sterimol/B1: 2.46869	Sterimol/B2: 2.99851	Sterimol/B3: 4.25061
Sterimol/B4: 7.7047	Sterimol/L: 19.137

Surface and Volume Properties
Accessible surface: 648.943	Positive charged surface: 490.311	Negative charged surface: 158.632	Volume: 372.375
Hydrophobic surface: 570.776	Hydrophilic surface: 78.167

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

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.