MMsINC Database Search


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MMsINC code: MMs01799684

Type: Neutral
Formula: C₁₇H₂₅N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC(=O)C)CN1CCCCC1C)C

InChI:

InChI=1/C17H25N5O3/c1-11-7-5-6-8-21(11)10-13-18-15-14(22(13)9-12(2)23)16(24)20(4)17(25)19(15)3/h11H,5-10H2,1-4H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.41027 kcal/mol

Physical Properties
Molecular Weight: 347.419 g/mol	logS: -1.81167	SlogP: 2.0211	Reactive groups: 1

Topological Properties
Globularity: 0.122633	Sterimol/B1: 2.45301	Sterimol/B2: 5.13727	Sterimol/B3: 5.22537
Sterimol/B4: 6.0966	Sterimol/L: 14.9567

Surface and Volume Properties
Accessible surface: 571.034	Positive charged surface: 446.173	Negative charged surface: 124.861	Volume: 331
Hydrophobic surface: 452.345	Hydrophilic surface: 118.689

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01799685
IBS-ZINC02198432