MMsINC Database Search


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MMsINC code: MMs01063090

Type: Neutral
Formula: C₁₄H₁₉N₃O₂

SMILES:

O=C1Nc2cc(ccc2N(C1)C)C(=O)NC(CC)C

InChI:

InChI=1/C14H19N3O2/c1-4-9(2)15-14(19)10-5-6-12-11(7-10)16-13(18)8-17(12)3/h5-7,9H,4,8H2,1-3H3,(H,15,19)(H,16,18)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.941 kcal/mol

Physical Properties
Molecular Weight: 261.325 g/mol	logS: -2.66554	SlogP: 1.6032	Reactive groups: 0

Topological Properties
Globularity: 0.0650321	Sterimol/B1: 2.40778	Sterimol/B2: 2.45813	Sterimol/B3: 4.50195
Sterimol/B4: 5.61968	Sterimol/L: 14.616

Surface and Volume Properties
Accessible surface: 502.388	Positive charged surface: 349.604	Negative charged surface: 152.784	Volume: 259.625
Hydrophobic surface: 345.236	Hydrophilic surface: 157.152

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