MMsINC Database Search


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MMsINC code: MMs01063054

Type: Neutral
Formula: C₁₅H₂₁N₃O₂

SMILES:

O=C1Nc2cc(ccc2N(C1)C)C(=O)NCCC(C)C

InChI:

InChI=1/C15H21N3O2/c1-10(2)6-7-16-15(20)11-4-5-13-12(8-11)17-14(19)9-18(13)3/h4-5,8,10H,6-7,9H2,1-3H3,(H,16,20)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.934 kcal/mol

Physical Properties
Molecular Weight: 275.352 g/mol	logS: -3.36877	SlogP: 1.8508	Reactive groups: 0

Topological Properties
Globularity: 0.030826	Sterimol/B1: 2.69985	Sterimol/B2: 2.86319	Sterimol/B3: 3.71717
Sterimol/B4: 4.99834	Sterimol/L: 17.0823

Surface and Volume Properties
Accessible surface: 530.044	Positive charged surface: 376.009	Negative charged surface: 154.035	Volume: 276.625
Hydrophobic surface: 363.458	Hydrophilic surface: 166.586

Pharmacophoric Properties
Hydrogen bond donors: 2	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.