MMsINC Database Search


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MMsINC code: MMs01602194

Type: Neutral
Formula: C₁₉H₂₆N₄O

SMILES:

O=C(NC1CCCCC1)c1cc(nc2n(ncc12)C(C)C)C1CC1

InChI:

InChI=1/C19H26N4O/c1-12(2)23-18-16(11-20-23)15(10-17(22-18)13-8-9-13)19(24)21-14-6-4-3-5-7-14/h10-14H,3-9H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0174 kcal/mol

Physical Properties
Molecular Weight: 326.444 g/mol	logS: -4.42711	SlogP: 4.0476	Reactive groups: 0

Topological Properties
Globularity: 0.0607313	Sterimol/B1: 2.34025	Sterimol/B2: 2.95292	Sterimol/B3: 4.90222
Sterimol/B4: 8.17135	Sterimol/L: 17.1098

Surface and Volume Properties
Accessible surface: 627.722	Positive charged surface: 456.863	Negative charged surface: 164.638	Volume: 338
Hydrophobic surface: 498.339	Hydrophilic surface: 129.383

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.