MMsINC Database Search


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MMsINC code: MMs01704674

Type: Neutral
Formula: C₁₉H₂₆N₆O₂

SMILES:

O=C1N(Cc2nnnn2CCCC)C(=O)NC1(C)c1ccc(cc1)C(C)C

InChI:

InChI=1/C19H26N6O2/c1-5-6-11-25-16(21-22-23-25)12-24-17(26)19(4,20-18(24)27)15-9-7-14(8-10-15)13(2)3/h7-10,13H,5-6,11-12H2,1-4H3,(H,20,27)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5978 kcal/mol

Physical Properties
Molecular Weight: 370.457 g/mol	logS: -4.12247	SlogP: 3.4081	Reactive groups: 0

Topological Properties
Globularity: 0.0897473	Sterimol/B1: 3.34996	Sterimol/B2: 4.26657	Sterimol/B3: 5.06567
Sterimol/B4: 6.2755	Sterimol/L: 18.5003

Surface and Volume Properties
Accessible surface: 641.662	Positive charged surface: 396.8	Negative charged surface: 211.047	Volume: 358.375
Hydrophobic surface: 446.468	Hydrophilic surface: 195.194

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.