MMsINC Database Search


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MMsINC code: MMs00154032

Type: Neutral
Formula: C₂₁H₂₃N₃O₃

SMILES:

O=C1N(C(C(=O)Nc2ccc(N(CC)CC)cc2)C)C(=O)c2c1cccc2

InChI:

InChI=1/C21H23N3O3/c1-4-23(5-2)16-12-10-15(11-13-16)22-19(25)14(3)24-20(26)17-8-6-7-9-18(17)21(24)27/h6-14H,4-5H2,1-3H3,(H,22,25)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.414 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -4.8402	SlogP: 3.156	Reactive groups: 0

Topological Properties
Globularity: 0.0727283	Sterimol/B1: 2.17437	Sterimol/B2: 4.86229	Sterimol/B3: 5.10502
Sterimol/B4: 6.14399	Sterimol/L: 17.9903

Surface and Volume Properties
Accessible surface: 637.822	Positive charged surface: 393.043	Negative charged surface: 244.779	Volume: 358.25
Hydrophobic surface: 466.932	Hydrophilic surface: 170.89

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.