MMsINC Database Search


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MMsINC code: MMs01220582

Type: Neutral
Formula: C₂₁H₃₀N₄O

SMILES:

O=C(N1CCN(CC1)C)c1c(n(nc1CCC)-c1ccccc1)C(C)C

InChI:

InChI=1/C21H30N4O/c1-5-9-18-19(21(26)24-14-12-23(4)13-15-24)20(16(2)3)25(22-18)17-10-7-6-8-11-17/h6-8,10-11,16H,5,9,12-15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.985 kcal/mol

Physical Properties
Molecular Weight: 354.498 g/mol	logS: -3.37297	SlogP: 3.33577	Reactive groups: 0

Topological Properties
Globularity: 0.203416	Sterimol/B1: 2.33389	Sterimol/B2: 4.36108	Sterimol/B3: 4.55732
Sterimol/B4: 9.59135	Sterimol/L: 15.295

Surface and Volume Properties
Accessible surface: 610.929	Positive charged surface: 442.609	Negative charged surface: 168.32	Volume: 372.25
Hydrophobic surface: 531.102	Hydrophilic surface: 79.827

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01220583
COMGENEX-ZINC06873926