MMsINC Database Search


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MMsINC code: MMs03571191

Type: Neutral
Formula: C₁₄H₂₁N₅O₃

SMILES:

O=C1NC(=O)N(c2ncn(c12)CC(=O)NCCCCCC)C

InChI:

InChI=1/C14H21N5O3/c1-3-4-5-6-7-15-10(20)8-19-9-16-12-11(19)13(21)17-14(22)18(12)2/h9H,3-8H2,1-2H3,(H,15,20)(H,17,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-22.9884 kcal/mol

Physical Properties
Molecular Weight: 307.354 g/mol	logS: -3.04153	SlogP: 1.1456	Reactive groups: 0

Topological Properties
Globularity: 0.0375792	Sterimol/B1: 3.62414	Sterimol/B2: 3.65696	Sterimol/B3: 3.79073
Sterimol/B4: 5.12669	Sterimol/L: 19.7075

Surface and Volume Properties
Accessible surface: 577.614	Positive charged surface: 446.67	Negative charged surface: 130.944	Volume: 290.125
Hydrophobic surface: 377.669	Hydrophilic surface: 199.945

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.