MMsINC Database Search


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MMsINC code: MMs02641437

Type: Neutral
Formula: C₁₈H₂₃N₃O₂

SMILES:

O1CCCC1CNC(=O)c1cc2ncn(c2cc1)C1CCCC1

InChI:

InChI=1/C18H23N3O2/c22-18(19-11-15-6-3-9-23-15)13-7-8-17-16(10-13)20-12-21(17)14-4-1-2-5-14/h7-8,10,12,14-15H,1-6,9,11H2,(H,19,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3684 kcal/mol

Physical Properties
Molecular Weight: 313.401 g/mol	logS: -3.49566	SlogP: 3.1557	Reactive groups: 0

Topological Properties
Globularity: 0.0314751	Sterimol/B1: 3.42988	Sterimol/B2: 3.64506	Sterimol/B3: 4.08655
Sterimol/B4: 4.79831	Sterimol/L: 18.7542

Surface and Volume Properties
Accessible surface: 589.711	Positive charged surface: 423.452	Negative charged surface: 166.259	Volume: 311.25
Hydrophobic surface: 510.222	Hydrophilic surface: 79.489

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.