MMsINC Database Search


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MMsINC code: MMs01560444

Type: Neutral
Formula: C₁₈H₂₅N₃O₂

SMILES:

O1c2c(ccc(N(CC)CC)c2)C(=NC1=O)NC1CCCCC1

InChI:

InChI=1/C18H25N3O2/c1-3-21(4-2)14-10-11-15-16(12-14)23-18(22)20-17(15)19-13-8-6-5-7-9-13/h10-13H,3-9H2,1-2H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3678 kcal/mol

Physical Properties
Molecular Weight: 315.417 g/mol	logS: -4.64145	SlogP: 3.7141	Reactive groups: 0

Topological Properties
Globularity: 0.0508869	Sterimol/B1: 2.48581	Sterimol/B2: 2.49525	Sterimol/B3: 4.78701
Sterimol/B4: 8.19989	Sterimol/L: 16.7255

Surface and Volume Properties
Accessible surface: 581.721	Positive charged surface: 412.595	Negative charged surface: 169.126	Volume: 318.25
Hydrophobic surface: 435.299	Hydrophilic surface: 146.422

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.