MMsINC Database Search


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MMsINC code: MMs02815899

Type: Neutral
Formula: C₁₅H₂₄N₄O₃

SMILES:

O=C1N(CCCC)C(=O)N(c2ncn(c12)CCO)CCCC

InChI:

InChI=1/C15H24N4O3/c1-3-5-7-18-13-12(17(9-10-20)11-16-13)14(21)19(15(18)22)8-6-4-2/h11,20H,3-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-17.2401 kcal/mol

Physical Properties
Molecular Weight: 308.382 g/mol	logS: -2.57419	SlogP: 2.1242	Reactive groups: 0

Topological Properties
Globularity: 0.0982144	Sterimol/B1: 2.34673	Sterimol/B2: 3.15912	Sterimol/B3: 4.42589
Sterimol/B4: 9.41896	Sterimol/L: 15.4042

Surface and Volume Properties
Accessible surface: 586.445	Positive charged surface: 454.38	Negative charged surface: 132.065	Volume: 304.5
Hydrophobic surface: 421.341	Hydrophilic surface: 165.104

Pharmacophoric Properties
Hydrogen bond donors: 1	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.