MMsINC Database Search


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MMsINC code: MMs02087249

Type: Neutral
Formula: C₁₆H₂₅N₃O₃

SMILES:

OC(=O)C(NCCN(C)C)CC(=O)Nc1cc(cc(c1)C)C

InChI:

InChI=1/C16H25N3O3/c1-11-7-12(2)9-13(8-11)18-15(20)10-14(16(21)22)17-5-6-19(3)4/h7-9,14,17H,5-6,10H2,1-4H3,(H,18,20)(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4388 kcal/mol

Physical Properties
Molecular Weight: 307.394 g/mol	logS: -2.0774	SlogP: 1.23644	Reactive groups: 0

Topological Properties
Globularity: 0.120317	Sterimol/B1: 2.4638	Sterimol/B2: 4.15581	Sterimol/B3: 6.38053
Sterimol/B4: 6.8975	Sterimol/L: 15.8127

Surface and Volume Properties
Accessible surface: 607.228	Positive charged surface: 453.762	Negative charged surface: 153.466	Volume: 313.875
Hydrophobic surface: 479.019	Hydrophilic surface: 128.209

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.