MMsINC Database Search


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MMsINC code: MMs00272796

Type: Neutral
Formula: C₁₇H₂₇N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)NC(CCCCCC)C)C

InChI:

InChI=1/C17H27N5O3/c1-5-6-7-8-9-12(2)19-13(23)10-22-11-18-15-14(22)16(24)21(4)17(25)20(15)3/h11-12H,5-10H2,1-4H3,(H,19,23)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-10.5654 kcal/mol

Physical Properties
Molecular Weight: 349.435 g/mol	logS: -3.77797	SlogP: 2.2664	Reactive groups: 0

Topological Properties
Globularity: 0.0489164	Sterimol/B1: 2.58215	Sterimol/B2: 3.32466	Sterimol/B3: 3.73649
Sterimol/B4: 9.10357	Sterimol/L: 17.8103

Surface and Volume Properties
Accessible surface: 648.177	Positive charged surface: 521.149	Negative charged surface: 127.028	Volume: 346.375
Hydrophobic surface: 493.404	Hydrophilic surface: 154.773

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.